3-[3-[[3-[bis[3-(methylamino)-3-oxopropyl]amino]-3-oxopropyl]-(4-methylsulfanyl-2-oxobutyl)amino]propanoyl-[3-(methylamino)-3-oxopropyl]amino]-N-methylpropanamide;3-[3-[[3-[bis[3-(methylamino)-3-oxopropyl]amino]-3-oxopropyl]-(3-methylsulfanylpropanoyl)amino]propanoyl-[3-(methylamino)-3-oxopropyl]amino]-N-methylpropanamide;(4E,13E)-N,N-bis[3-(methylamino)-3-oxopropyl]-6,12-dioxo-1,3-dithia-7,11-diazacyclotetradeca-4,13-diene-9-carboxamide;3-[[3-[bis(3-oxopentyl)amino]-3-oxopropyl]-(4-methylsulfanyl-2-oxobutyl)amino]-N,N-bis(3-oxopentyl)propanamide;(4E,13E)-6,12-dioxo-N,N-bis(3-oxopentyl)-1,3-dithia-7,11-diazacyclotetradeca-4,13-diene-9-carboxamide;[(4E,11E)-6,10-dioxo-1,3-dithia-7,9-diazacyclododeca-4,11-dien-8-yl]-tris(2-oxopentyl)azanium;(4E,10E)-7-(2-oxobutyl)-8-propanoyl-1,3-dithia-7,8-diazacycloundeca-4,10-diene-6,9-dione

C161H263N30O40S11+ — CID 167712394

IUPAC3-[3-[[3-[bis[3-(methylamino)-3-oxopropyl]amino]-3-oxopropyl]-(4-methylsulfanyl-2-oxobutyl)amino]propanoyl-[3-(methylamino)-3-oxopropyl]amino]-N-methylpropanamide;3-[3-[[3-[bis[3-(methylamino)-3-oxopropyl]amino]-3-oxopropyl]-(3-methylsulfanylpropanoyl)amino]propanoyl-[3-(methylamino)-3-oxopropyl]amino]-N-methylpropanamide;(4E,13E)-N,N-bis[3-(methylamino)-3-oxopropyl]-6,12-dioxo-1,3-dithia-7,11-diazacyclotetradeca-4,13-diene-9-carboxamide;3-[[3-[bis(3-oxopentyl)amino]-3-oxopropyl]-(4-methylsulfanyl-2-oxobutyl)amino]-N,N-bis(3-oxopentyl)propanamide;(4E,13E)-6,12-dioxo-N,N-bis(3-oxopentyl)-1,3-dithia-7,11-diazacyclotetradeca-4,13-diene-9-carboxamide;[(4E,11E)-6,10-dioxo-1,3-dithia-7,9-diazacyclododeca-4,11-dien-8-yl]-tris(2-oxopentyl)azanium;(4E,10E)-7-(2-oxobutyl)-8-propanoyl-1,3-dithia-7,8-diazacycloundeca-4,10-diene-6,9-dione
SMILESCCC(=O)CCN(CCC(=O)CC)C(=O)C1CNC(=O)/C=C/SCS/C=C/C(=O)NC1.CCC(=O)CCN(CCC(=O)CC)C(=O)CCN(CCC(=O)N(CCC(=O)CC)CCC(=O)CC)CC(=O)CCSC.CCC(=O)CN1C(=O)/C=C/SCS/C=C/C(=O)N1C(=O)CC.CCCC(=O)C[N+](CC(=O)CCC)(CC(=O)CCC)C1NC(=O)/C=C/SCS/C=C/C(=O)N1.CNC(=O)CCN(CCC(=O)NC)C(=O)C1CNC(=O)/C=C/SCS/C=C/C(=O)NC1.CNC(=O)CCN(CCC(=O)NC)C(=O)CCN(CCC(=O)N(CCC(=O)NC)CCC(=O)NC)C(=O)CCSC.CNC(=O)CCN(CCC(=O)NC)C(=O)CCN(CCC(=O)N(CCC(=O)NC)CCC(=O)NC)CC(=O)CCSC
InChIInChI=1S/C31H53N3O7S.C27H49N7O7S.C26H47N7O7S.C23H35N3O5S2.C21H31N3O5S2.C19H29N5O5S2.C14H18N2O4S2/c1-6-25(35)10-19-33(20-11-26(36)7-2)30(40)14-17-32(24-29(39)16-23-42-5)18-15-31(41)34(21-12-27(37)8-3)22-13-28(38)9-4;1-28-22(36)6-15-33(16-7-23(37)29-2)26(40)10-13-32(20-21(35)12-19-42-5)14-11-27(41)34(17-8-24(38)30-3)18-9-25(39)31-4;1-27-20(34)6-13-31(14-7-21(35)28-2)24(38)10-17-33(26(40)12-19-41-5)18-11-25(39)32(15-8-22(36)29-3)16-9-23(37)30-4;1-4-7-18(27)14-26(15-19(28)8-5-2,16-20(29)9-6-3)23-24-21(30)10-12-32-17-33-13-11-22(31)25-23;1-3-17(25)5-9-24(10-6-18(26)4-2)21(29)16-13-22-19(27)7-11-30-15-31-12-8-20(28)23-14-16;1-20-15(25)3-7-24(8-4-16(26)21-2)19(29)14-11-22-17(27)5-9-30-13-31-10-6-18(28)23-12-14;1-3-11(17)9-15-13(19)5-7-21-10-22-8-6-14(20)16(15)12(18)4-2/h6-24H2,1-5H3;6-20H2,1-5H3,(H,28,36)(H,29,37)(H,30,38)(H,31,39);6-19H2,1-5H3,(H,27,34)(H,28,35)(H,29,36)(H,30,37);10-13,23H,4-9,14-17H2,1-3H3,(H-,24,25,30,31);7-8,11-12,16H,3-6,9-10,13-15H2,1-2H3,(H,22,27)(H,23,28);5-6,9-10,14H,3-4,7-8,11-13H2,1-2H3,(H,20,25)(H,21,26)(H,22,27)(H,23,28);5-8H,3-4,9-10H2,1-2H3/p+1/b;;;12-10+,13-11+;11-7+,12-8+;9-5+,10-6+;7-5+,8-6+
InChIKeyWWNXKQUPXYYJSB-NFRMKAQISA-O
MW3611.78 g/mol
LogP6.77
Rot. Bonds104

About 3-[3-[[3-[bis[3-(methylamino)-3-oxopropyl]amino]-3-oxopropyl]-(4-methylsulfanyl-2-oxobutyl)amino]propanoyl-[3-(methylamino)-3-oxopropyl]amino]-N-methylpropanamide;3-[3-[[3-[bis[3-(methylamino)-3-oxopropyl]amino]-3-oxopropyl]-(3-methylsulfanylpropanoyl)amino]propanoyl-[3-(methylamino)-3-oxopropyl]amino]-N-methylpropanamide;(4E,13E)-N,N-bis[3-(methylamino)-3-oxopropyl]-6,12-dioxo-1,3-dithia-7,11-diazacyclotetradeca-4,13-diene-9-carboxamide;3-[[3-[bis(3-oxopentyl)amino]-3-oxopropyl]-(4-methylsulfanyl-2-oxobutyl)amino]-N,N-bis(3-oxopentyl)propanamide;(4E,13E)-6,12-dioxo-N,N-bis(3-oxopentyl)-1,3-dithia-7,11-diazacyclotetradeca-4,13-diene-9-carboxamide;[(4E,11E)-6,10-dioxo-1,3-dithia-7,9-diazacyclododeca-4,11-dien-8-yl]-tris(2-oxopentyl)azanium;(4E,10E)-7-(2-oxobutyl)-8-propanoyl-1,3-dithia-7,8-diazacycloundeca-4,10-diene-6,9-dione

3-[3-[[3-[bis[3-(methylamino)-3-oxopropyl]amino]-3-oxopropyl]-(4-methylsulfanyl-2-oxobutyl)amino]propanoyl-[3-(methylamino)-3-oxopropyl]amino]-N-methylpropanamide;3-[3-[[3-[bis[3-(methylamino)-3-oxopropyl]amino]-3-oxopropyl]-(3-methylsulfanylpropanoyl)amino]propanoyl-[3-(methylamino)-3-oxopropyl]amino]-N-methylpropanamide;(4E,13E)-N,N-bis[3-(methylamino)-3-oxopropyl]-6,12-dioxo-1,3-dithia-7,11-diazacyclotetradeca-4,13-diene-9-carboxamide;3-[[3-[bis(3-oxopentyl)amino]-3-oxopropyl]-(4-methylsulfanyl-2-oxobutyl)amino]-N,N-bis(3-oxopentyl)propanamide;(4E,13E)-6,12-dioxo-N,N-bis(3-oxopentyl)-1,3-dithia-7,11-diazacyclotetradeca-4,13-diene-9-carboxamide;[(4E,11E)-6,10-dioxo-1,3-dithia-7,9-diazacyclododeca-4,11-dien-8-yl]-tris(2-oxopentyl)azanium;(4E,10E)-7-(2-oxobutyl)-8-propanoyl-1,3-dithia-7,8-diazacycloundeca-4,10-diene-6,9-dione (PubChem CID 167712394) has the molecular formula C161H263N30O40S11+ and a molecular weight of 3611.78 g/mol. Its IUPAC name is 3-[3-[[3-[bis[3-(methylamino)-3-oxopropyl]amino]-3-oxopropyl]-(4-methylsulfanyl-2-oxobutyl)amino]propanoyl-[3-(methylamino)-3-oxopropyl]amino]-N-methylpropanamide;3-[3-[[3-[bis[3-(methylamino)-3-oxopropyl]amino]-3-oxopropyl]-(3-methylsulfanylpropanoyl)amino]propanoyl-[3-(methylamino)-3-oxopropyl]amino]-N-methylpropanamide;(4E,13E)-N,N-bis[3-(methylamino)-3-oxopropyl]-6,12-dioxo-1,3-dithia-7,11-diazacyclotetradeca-4,13-diene-9-carboxamide;3-[[3-[bis(3-oxopentyl)amino]-3-oxopropyl]-(4-methylsulfanyl-2-oxobutyl)amino]-N,N-bis(3-oxopentyl)propanamide;(4E,13E)-6,12-dioxo-N,N-bis(3-oxopentyl)-1,3-dithia-7,11-diazacyclotetradeca-4,13-diene-9-carboxamide;[(4E,11E)-6,10-dioxo-1,3-dithia-7,9-diazacyclododeca-4,11-dien-8-yl]-tris(2-oxopentyl)azanium;(4E,10E)-7-(2-oxobutyl)-8-propanoyl-1,3-dithia-7,8-diazacycloundeca-4,10-diene-6,9-dione.

Molecular Properties

Compound Name3-[3-[[3-[bis[3-(methylamino)-3-oxopropyl]amino]-3-oxopropyl]-(4-methylsulfanyl-2-oxobutyl)amino]propanoyl-[3-(methylamino)-3-oxopropyl]amino]-N-methylpropanamide;3-[3-[[3-[bis[3-(methylamino)-3-oxopropyl]amino]-3-oxopropyl]-(3-methylsulfanylpropanoyl)amino]propanoyl-[3-(methylamino)-3-oxopropyl]amino]-N-methylpropanamide;(4E,13E)-N,N-bis[3-(methylamino)-3-oxopropyl]-6,12-dioxo-1,3-dithia-7,11-diazacyclotetradeca-4,13-diene-9-carboxamide;3-[[3-[bis(3-oxopentyl)amino]-3-oxopropyl]-(4-methylsulfanyl-2-oxobutyl)amino]-N,N-bis(3-oxopentyl)propanamide;(4E,13E)-6,12-dioxo-N,N-bis(3-oxopentyl)-1,3-dithia-7,11-diazacyclotetradeca-4,13-diene-9-carboxamide;[(4E,11E)-6,10-dioxo-1,3-dithia-7,9-diazacyclododeca-4,11-dien-8-yl]-tris(2-oxopentyl)azanium;(4E,10E)-7-(2-oxobutyl)-8-propanoyl-1,3-dithia-7,8-diazacycloundeca-4,10-diene-6,9-dione
PubChem CID167712394
Molecular FormulaC161H263N30O40S11+
Molecular Weight3611.78 g/mol
Exact Mass3608.64
IUPAC Name3-[3-[[3-[bis[3-(methylamino)-3-oxopropyl]amino]-3-oxopropyl]-(4-methylsulfanyl-2-oxobutyl)amino]propanoyl-[3-(methylamino)-3-oxopropyl]amino]-N-methylpropanamide;3-[3-[[3-[bis[3-(methylamino)-3-oxopropyl]amino]-3-oxopropyl]-(3-methylsulfanylpropanoyl)amino]propanoyl-[3-(methylamino)-3-oxopropyl]amino]-N-methylpropanamide;(4E,13E)-N,N-bis[3-(methylamino)-3-oxopropyl]-6,12-dioxo-1,3-dithia-7,11-diazacyclotetradeca-4,13-diene-9-carboxamide;3-[[3-[bis(3-oxopentyl)amino]-3-oxopropyl]-(4-methylsulfanyl-2-oxobutyl)amino]-N,N-bis(3-oxopentyl)propanamide;(4E,13E)-6,12-dioxo-N,N-bis(3-oxopentyl)-1,3-dithia-7,11-diazacyclotetradeca-4,13-diene-9-carboxamide;[(4E,11E)-6,10-dioxo-1,3-dithia-7,9-diazacyclododeca-4,11-dien-8-yl]-tris(2-oxopentyl)azanium;(4E,10E)-7-(2-oxobutyl)-8-propanoyl-1,3-dithia-7,8-diazacycloundeca-4,10-diene-6,9-dione
SMILESCCC(=O)CCN(CCC(=O)CC)C(=O)C1CNC(=O)/C=C/SCS/C=C/C(=O)NC1.CCC(=O)CCN(CCC(=O)CC)C(=O)CCN(CCC(=O)N(CCC(=O)CC)CCC(=O)CC)CC(=O)CCSC.CCC(=O)CN1C(=O)/C=C/SCS/C=C/C(=O)N1C(=O)CC.CCCC(=O)C[N+](CC(=O)CCC)(CC(=O)CCC)C1NC(=O)/C=C/SCS/C=C/C(=O)N1.CNC(=O)CCN(CCC(=O)NC)C(=O)C1CNC(=O)/C=C/SCS/C=C/C(=O)NC1.CNC(=O)CCN(CCC(=O)NC)C(=O)CCN(CCC(=O)N(CCC(=O)NC)CCC(=O)NC)C(=O)CCSC.CNC(=O)CCN(CCC(=O)NC)C(=O)CCN(CCC(=O)N(CCC(=O)NC)CCC(=O)NC)CC(=O)CCSC
InChIInChI=1S/C31H53N3O7S.C27H49N7O7S.C26H47N7O7S.C23H35N3O5S2.C21H31N3O5S2.C19H29N5O5S2.C14H18N2O4S2/c1-6-25(35)10-19-33(20-11-26(36)7-2)30(40)14-17-32(24-29(39)16-23-42-5)18-15-31(41)34(21-12-27(37)8-3)22-13-28(38)9-4;1-28-22(36)6-15-33(16-7-23(37)29-2)26(40)10-13-32(20-21(35)12-19-42-5)14-11-27(41)34(17-8-24(38)30-3)18-9-25(39)31-4;1-27-20(34)6-13-31(14-7-21(35)28-2)24(38)10-17-33(26(40)12-19-41-5)18-11-25(39)32(15-8-22(36)29-3)16-9-23(37)30-4;1-4-7-18(27)14-26(15-19(28)8-5-2,16-20(29)9-6-3)23-24-21(30)10-12-32-17-33-13-11-22(31)25-23;1-3-17(25)5-9-24(10-6-18(26)4-2)21(29)16-13-22-19(27)7-11-30-15-31-12-8-20(28)23-14-16;1-20-15(25)3-7-24(8-4-16(26)21-2)19(29)14-11-22-17(27)5-9-30-13-31-10-6-18(28)23-12-14;1-3-11(17)9-15-13(19)5-7-21-10-22-8-6-14(20)16(15)12(18)4-2/h6-24H2,1-5H3;6-20H2,1-5H3,(H,28,36)(H,29,37)(H,30,38)(H,31,39);6-19H2,1-5H3,(H,27,34)(H,28,35)(H,29,36)(H,30,37);10-13,23H,4-9,14-17H2,1-3H3,(H-,24,25,30,31);7-8,11-12,16H,3-6,9-10,13-15H2,1-2H3,(H,22,27)(H,23,28);5-6,9-10,14H,3-4,7-8,11-13H2,1-2H3,(H,20,25)(H,21,26)(H,22,27)(H,23,28);5-8H,3-4,9-10H2,1-2H3/p+1/b;;;12-10+,13-11+;11-7+,12-8+;9-5+,10-6+;7-5+,8-6+
InChIKeyWWNXKQUPXYYJSB-NFRMKAQISA-O
XLogP6.77
TPSA917.40 Ų
H-Bond Donors16
H-Bond Acceptors53
Rotatable Bonds104
Heavy Atoms242
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003611.78
LogP ≤ 56.77
H-Bond Donors ≤ 516
H-Bond Acceptors ≤ 1053

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze 3-[3-[[3-[bis[3-(methylamino)-3-oxopropyl]amino]-3-oxopropyl]-(4-methylsulfanyl-2-oxobutyl)amino]propanoyl-[3-(methylamino)-3-oxopropyl]amino]-N-methylpropanamide;3-[3-[[3-[bis[3-(methylamino)-3-oxopropyl]amino]-3-oxopropyl]-(3-methylsulfanylpropanoyl)amino]propanoyl-[3-(methylamino)-3-oxopropyl]amino]-N-methylpropanamide;(4E,13E)-N,N-bis[3-(methylamino)-3-oxopropyl]-6,12-dioxo-1,3-dithia-7,11-diazacyclotetradeca-4,13-diene-9-carboxamide;3-[[3-[bis(3-oxopentyl)amino]-3-oxopropyl]-(4-methylsulfanyl-2-oxobutyl)amino]-N,N-bis(3-oxopentyl)propanamide;(4E,13E)-6,12-dioxo-N,N-bis(3-oxopentyl)-1,3-dithia-7,11-diazacyclotetradeca-4,13-diene-9-carboxamide;[(4E,11E)-6,10-dioxo-1,3-dithia-7,9-diazacyclododeca-4,11-dien-8-yl]-tris(2-oxopentyl)azanium;(4E,10E)-7-(2-oxobutyl)-8-propanoyl-1,3-dithia-7,8-diazacycloundeca-4,10-diene-6,9-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[[3-[bis[3-(methylamino)-3-oxopropyl]amino]-3-oxopropyl]-(4-methylsulfanyl-2-oxobutyl)amino]propanoyl-[3-(methylamino)-3-oxopropyl]amino]-N-methylpropanamide;3-[3-[[3-[bis[3-(methylamino)-3-oxopropyl]amino]-3-oxopropyl]-(3-methylsulfanylpropanoyl)amino]propanoyl-[3-(methylamino)-3-oxopropyl]amino]-N-methylpropanamide;(4E,13E)-N,N-bis[3-(methylamino)-3-oxopropyl]-6,12-dioxo-1,3-dithia-7,11-diazacyclotetradeca-4,13-diene-9-carboxamide;3-[[3-[bis(3-oxopentyl)amino]-3-oxopropyl]-(4-methylsulfanyl-2-oxobutyl)amino]-N,N-bis(3-oxopentyl)propanamide;(4E,13E)-6,12-dioxo-N,N-bis(3-oxopentyl)-1,3-dithia-7,11-diazacyclotetradeca-4,13-diene-9-carboxamide;[(4E,11E)-6,10-dioxo-1,3-dithia-7,9-diazacyclododeca-4,11-dien-8-yl]-tris(2-oxopentyl)azanium;(4E,10E)-7-(2-oxobutyl)-8-propanoyl-1,3-dithia-7,8-diazacycloundeca-4,10-diene-6,9-dione?
The IUPAC name of 3-[3-[[3-[bis[3-(methylamino)-3-oxopropyl]amino]-3-oxopropyl]-(4-methylsulfanyl-2-oxobutyl)amino]propanoyl-[3-(methylamino)-3-oxopropyl]amino]-N-methylpropanamide;3-[3-[[3-[bis[3-(methylamino)-3-oxopropyl]amino]-3-oxopropyl]-(3-methylsulfanylpropanoyl)amino]propanoyl-[3-(methylamino)-3-oxopropyl]amino]-N-methylpropanamide;(4E,13E)-N,N-bis[3-(methylamino)-3-oxopropyl]-6,12-dioxo-1,3-dithia-7,11-diazacyclotetradeca-4,13-diene-9-carboxamide;3-[[3-[bis(3-oxopentyl)amino]-3-oxopropyl]-(4-methylsulfanyl-2-oxobutyl)amino]-N,N-bis(3-oxopentyl)propanamide;(4E,13E)-6,12-dioxo-N,N-bis(3-oxopentyl)-1,3-dithia-7,11-diazacyclotetradeca-4,13-diene-9-carboxamide;[(4E,11E)-6,10-dioxo-1,3-dithia-7,9-diazacyclododeca-4,11-dien-8-yl]-tris(2-oxopentyl)azanium;(4E,10E)-7-(2-oxobutyl)-8-propanoyl-1,3-dithia-7,8-diazacycloundeca-4,10-diene-6,9-dione (CID 167712394) is 3-[3-[[3-[bis[3-(methylamino)-3-oxopropyl]amino]-3-oxopropyl]-(4-methylsulfanyl-2-oxobutyl)amino]propanoyl-[3-(methylamino)-3-oxopropyl]amino]-N-methylpropanamide;3-[3-[[3-[bis[3-(methylamino)-3-oxopropyl]amino]-3-oxopropyl]-(3-methylsulfanylpropanoyl)amino]propanoyl-[3-(methylamino)-3-oxopropyl]amino]-N-methylpropanamide;(4E,13E)-N,N-bis[3-(methylamino)-3-oxopropyl]-6,12-dioxo-1,3-dithia-7,11-diazacyclotetradeca-4,13-diene-9-carboxamide;3-[[3-[bis(3-oxopentyl)amino]-3-oxopropyl]-(4-methylsulfanyl-2-oxobutyl)amino]-N,N-bis(3-oxopentyl)propanamide;(4E,13E)-6,12-dioxo-N,N-bis(3-oxopentyl)-1,3-dithia-7,11-diazacyclotetradeca-4,13-diene-9-carboxamide;[(4E,11E)-6,10-dioxo-1,3-dithia-7,9-diazacyclododeca-4,11-dien-8-yl]-tris(2-oxopentyl)azanium;(4E,10E)-7-(2-oxobutyl)-8-propanoyl-1,3-dithia-7,8-diazacycloundeca-4,10-diene-6,9-dione.
What is the SMILES notation for 3-[3-[[3-[bis[3-(methylamino)-3-oxopropyl]amino]-3-oxopropyl]-(4-methylsulfanyl-2-oxobutyl)amino]propanoyl-[3-(methylamino)-3-oxopropyl]amino]-N-methylpropanamide;3-[3-[[3-[bis[3-(methylamino)-3-oxopropyl]amino]-3-oxopropyl]-(3-methylsulfanylpropanoyl)amino]propanoyl-[3-(methylamino)-3-oxopropyl]amino]-N-methylpropanamide;(4E,13E)-N,N-bis[3-(methylamino)-3-oxopropyl]-6,12-dioxo-1,3-dithia-7,11-diazacyclotetradeca-4,13-diene-9-carboxamide;3-[[3-[bis(3-oxopentyl)amino]-3-oxopropyl]-(4-methylsulfanyl-2-oxobutyl)amino]-N,N-bis(3-oxopentyl)propanamide;(4E,13E)-6,12-dioxo-N,N-bis(3-oxopentyl)-1,3-dithia-7,11-diazacyclotetradeca-4,13-diene-9-carboxamide;[(4E,11E)-6,10-dioxo-1,3-dithia-7,9-diazacyclododeca-4,11-dien-8-yl]-tris(2-oxopentyl)azanium;(4E,10E)-7-(2-oxobutyl)-8-propanoyl-1,3-dithia-7,8-diazacycloundeca-4,10-diene-6,9-dione?
The canonical SMILES for 3-[3-[[3-[bis[3-(methylamino)-3-oxopropyl]amino]-3-oxopropyl]-(4-methylsulfanyl-2-oxobutyl)amino]propanoyl-[3-(methylamino)-3-oxopropyl]amino]-N-methylpropanamide;3-[3-[[3-[bis[3-(methylamino)-3-oxopropyl]amino]-3-oxopropyl]-(3-methylsulfanylpropanoyl)amino]propanoyl-[3-(methylamino)-3-oxopropyl]amino]-N-methylpropanamide;(4E,13E)-N,N-bis[3-(methylamino)-3-oxopropyl]-6,12-dioxo-1,3-dithia-7,11-diazacyclotetradeca-4,13-diene-9-carboxamide;3-[[3-[bis(3-oxopentyl)amino]-3-oxopropyl]-(4-methylsulfanyl-2-oxobutyl)amino]-N,N-bis(3-oxopentyl)propanamide;(4E,13E)-6,12-dioxo-N,N-bis(3-oxopentyl)-1,3-dithia-7,11-diazacyclotetradeca-4,13-diene-9-carboxamide;[(4E,11E)-6,10-dioxo-1,3-dithia-7,9-diazacyclododeca-4,11-dien-8-yl]-tris(2-oxopentyl)azanium;(4E,10E)-7-(2-oxobutyl)-8-propanoyl-1,3-dithia-7,8-diazacycloundeca-4,10-diene-6,9-dione is CCC(=O)CCN(CCC(=O)CC)C(=O)C1CNC(=O)/C=C/SCS/C=C/C(=O)NC1.CCC(=O)CCN(CCC(=O)CC)C(=O)CCN(CCC(=O)N(CCC(=O)CC)CCC(=O)CC)CC(=O)CCSC.CCC(=O)CN1C(=O)/C=C/SCS/C=C/C(=O)N1C(=O)CC.CCCC(=O)C[N+](CC(=O)CCC)(CC(=O)CCC)C1NC(=O)/C=C/SCS/C=C/C(=O)N1.CNC(=O)CCN(CCC(=O)NC)C(=O)C1CNC(=O)/C=C/SCS/C=C/C(=O)NC1.CNC(=O)CCN(CCC(=O)NC)C(=O)CCN(CCC(=O)N(CCC(=O)NC)CCC(=O)NC)C(=O)CCSC.CNC(=O)CCN(CCC(=O)NC)C(=O)CCN(CCC(=O)N(CCC(=O)NC)CCC(=O)NC)CC(=O)CCSC.
What is the InChIKey of 3-[3-[[3-[bis[3-(methylamino)-3-oxopropyl]amino]-3-oxopropyl]-(4-methylsulfanyl-2-oxobutyl)amino]propanoyl-[3-(methylamino)-3-oxopropyl]amino]-N-methylpropanamide;3-[3-[[3-[bis[3-(methylamino)-3-oxopropyl]amino]-3-oxopropyl]-(3-methylsulfanylpropanoyl)amino]propanoyl-[3-(methylamino)-3-oxopropyl]amino]-N-methylpropanamide;(4E,13E)-N,N-bis[3-(methylamino)-3-oxopropyl]-6,12-dioxo-1,3-dithia-7,11-diazacyclotetradeca-4,13-diene-9-carboxamide;3-[[3-[bis(3-oxopentyl)amino]-3-oxopropyl]-(4-methylsulfanyl-2-oxobutyl)amino]-N,N-bis(3-oxopentyl)propanamide;(4E,13E)-6,12-dioxo-N,N-bis(3-oxopentyl)-1,3-dithia-7,11-diazacyclotetradeca-4,13-diene-9-carboxamide;[(4E,11E)-6,10-dioxo-1,3-dithia-7,9-diazacyclododeca-4,11-dien-8-yl]-tris(2-oxopentyl)azanium;(4E,10E)-7-(2-oxobutyl)-8-propanoyl-1,3-dithia-7,8-diazacycloundeca-4,10-diene-6,9-dione?
The InChIKey is WWNXKQUPXYYJSB-NFRMKAQISA-O. The full InChI is InChI=1S/C31H53N3O7S.C27H49N7O7S.C26H47N7O7S.C23H35N3O5S2.C21H31N3O5S2.C19H29N5O5S2.C14H18N2O4S2/c1-6-25(35)10-19-33(20-11-26(36)7-2)30(40)14-17-32(24-29(39)16-23-42-5)18-15-31(41)34(21-12-27(37)8-3)22-13-28(38)9-4;1-28-22(36)6-15-33(16-7-23(37)29-2)26(40)10-13-32(20-21(35)12-19-42-5)14-11-27(41)34(17-8-24(38)30-3)18-9-25(39)31-4;1-27-20(34)6-13-31(14-7-21(35)28-2)24(38)10-17-33(26(40)12-19-41-5)18-11-25(39)32(15-8-22(36)29-3)16-9-23(37)30-4;1-4-7-18(27)14-26(15-19(28)8-5-2,16-20(29)9-6-3)23-24-21(30)10-12-32-17-33-13-11-22(31)25-23;1-3-17(25)5-9-24(10-6-18(26)4-2)21(29)16-13-22-19(27)7-11-30-15-31-12-8-20(28)23-14-16;1-20-15(25)3-7-24(8-4-16(26)21-2)19(29)14-11-22-17(27)5-9-30-13-31-10-6-18(28)23-12-14;1-3-11(17)9-15-13(19)5-7-21-10-22-8-6-14(20)16(15)12(18)4-2/h6-24H2,1-5H3;6-20H2,1-5H3,(H,28,36)(H,29,37)(H,30,38)(H,31,39);6-19H2,1-5H3,(H,27,34)(H,28,35)(H,29,36)(H,30,37);10-13,23H,4-9,14-17H2,1-3H3,(H-,24,25,30,31);7-8,11-12,16H,3-6,9-10,13-15H2,1-2H3,(H,22,27)(H,23,28);5-6,9-10,14H,3-4,7-8,11-13H2,1-2H3,(H,20,25)(H,21,26)(H,22,27)(H,23,28);5-8H,3-4,9-10H2,1-2H3/p+1/b;;;12-10+,13-11+;11-7+,12-8+;9-5+,10-6+;7-5+,8-6+.
What are the key properties of 3-[3-[[3-[bis[3-(methylamino)-3-oxopropyl]amino]-3-oxopropyl]-(4-methylsulfanyl-2-oxobutyl)amino]propanoyl-[3-(methylamino)-3-oxopropyl]amino]-N-methylpropanamide;3-[3-[[3-[bis[3-(methylamino)-3-oxopropyl]amino]-3-oxopropyl]-(3-methylsulfanylpropanoyl)amino]propanoyl-[3-(methylamino)-3-oxopropyl]amino]-N-methylpropanamide;(4E,13E)-N,N-bis[3-(methylamino)-3-oxopropyl]-6,12-dioxo-1,3-dithia-7,11-diazacyclotetradeca-4,13-diene-9-carboxamide;3-[[3-[bis(3-oxopentyl)amino]-3-oxopropyl]-(4-methylsulfanyl-2-oxobutyl)amino]-N,N-bis(3-oxopentyl)propanamide;(4E,13E)-6,12-dioxo-N,N-bis(3-oxopentyl)-1,3-dithia-7,11-diazacyclotetradeca-4,13-diene-9-carboxamide;[(4E,11E)-6,10-dioxo-1,3-dithia-7,9-diazacyclododeca-4,11-dien-8-yl]-tris(2-oxopentyl)azanium;(4E,10E)-7-(2-oxobutyl)-8-propanoyl-1,3-dithia-7,8-diazacycloundeca-4,10-diene-6,9-dione?
3-[3-[[3-[bis[3-(methylamino)-3-oxopropyl]amino]-3-oxopropyl]-(4-methylsulfanyl-2-oxobutyl)amino]propanoyl-[3-(methylamino)-3-oxopropyl]amino]-N-methylpropanamide;3-[3-[[3-[bis[3-(methylamino)-3-oxopropyl]amino]-3-oxopropyl]-(3-methylsulfanylpropanoyl)amino]propanoyl-[3-(methylamino)-3-oxopropyl]amino]-N-methylpropanamide;(4E,13E)-N,N-bis[3-(methylamino)-3-oxopropyl]-6,12-dioxo-1,3-dithia-7,11-diazacyclotetradeca-4,13-diene-9-carboxamide;3-[[3-[bis(3-oxopentyl)amino]-3-oxopropyl]-(4-methylsulfanyl-2-oxobutyl)amino]-N,N-bis(3-oxopentyl)propanamide;(4E,13E)-6,12-dioxo-N,N-bis(3-oxopentyl)-1,3-dithia-7,11-diazacyclotetradeca-4,13-diene-9-carboxamide;[(4E,11E)-6,10-dioxo-1,3-dithia-7,9-diazacyclododeca-4,11-dien-8-yl]-tris(2-oxopentyl)azanium;(4E,10E)-7-(2-oxobutyl)-8-propanoyl-1,3-dithia-7,8-diazacycloundeca-4,10-diene-6,9-dione has a molecular weight of 3611.78 g/mol, XLogP of 6.77, 104 rotatable bonds, 16 hydrogen bond donors, and 53 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[[3-[bis[3-(methylamino)-3-oxopropyl]amino]-3-oxopropyl]-(4-methylsulfanyl-2-oxobutyl)amino]propanoyl-[3-(methylamino)-3-oxopropyl]amino]-N-methylpropanamide;3-[3-[[3-[bis[3-(methylamino)-3-oxopropyl]amino]-3-oxopropyl]-(3-methylsulfanylpropanoyl)amino]propanoyl-[3-(methylamino)-3-oxopropyl]amino]-N-methylpropanamide;(4E,13E)-N,N-bis[3-(methylamino)-3-oxopropyl]-6,12-dioxo-1,3-dithia-7,11-diazacyclotetradeca-4,13-diene-9-carboxamide;3-[[3-[bis(3-oxopentyl)amino]-3-oxopropyl]-(4-methylsulfanyl-2-oxobutyl)amino]-N,N-bis(3-oxopentyl)propanamide;(4E,13E)-6,12-dioxo-N,N-bis(3-oxopentyl)-1,3-dithia-7,11-diazacyclotetradeca-4,13-diene-9-carboxamide;[(4E,11E)-6,10-dioxo-1,3-dithia-7,9-diazacyclododeca-4,11-dien-8-yl]-tris(2-oxopentyl)azanium;(4E,10E)-7-(2-oxobutyl)-8-propanoyl-1,3-dithia-7,8-diazacycloundeca-4,10-diene-6,9-dione is sourced from PubChem (CID 167712394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).