tert-butyl N-[6-[bis[3-[bis(2-aminoethyl)amino]-3-oxopropyl]amino]hexyl]carbamate;methyl 3-[2-[3-[[3-[bis[2-[bis(3-methoxy-3-oxopropyl)amino]ethyl]amino]-3-oxopropyl]-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]amino]propanoyl-[2-[bis(3-methoxy-3-oxopropyl)amino]ethyl]amino]ethyl-(3-methoxy-3-oxopropyl)amino]propanoate;methyl prop-2-enoate

C86H162N16O26 — CID 162029543

IUPACtert-butyl N-[6-[bis[3-[bis(2-aminoethyl)amino]-3-oxopropyl]amino]hexyl]carbamate;methyl 3-[2-[3-[[3-[bis[2-[bis(3-methoxy-3-oxopropyl)amino]ethyl]amino]-3-oxopropyl]-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]amino]propanoyl-[2-[bis(3-methoxy-3-oxopropyl)amino]ethyl]amino]ethyl-(3-methoxy-3-oxopropyl)amino]propanoate;methyl prop-2-enoate
SMILESC=CC(=O)OC.CC(C)(C)OC(=O)NCCCCCCN(CCC(=O)N(CCN)CCN)CCC(=O)N(CCN)CCN.COC(=O)CCN(CCC(=O)OC)CCN(CCN(CCC(=O)OC)CCC(=O)OC)C(=O)CCN(CCCCCCNC(=O)OC(C)(C)C)CCC(=O)N(CCN(CCC(=O)OC)CCC(=O)OC)CCN(CCC(=O)OC)CCC(=O)OC
InChIInChI=1S/C57H102N8O20.C25H54N8O4.C4H6O2/c1-57(2,3)85-56(76)58-26-14-12-13-15-27-59(28-16-46(66)64(42-38-60(30-18-48(68)77-4)31-19-49(69)78-5)43-39-61(32-20-50(70)79-6)33-21-51(71)80-7)29-17-47(67)65(44-40-62(34-22-52(72)81-8)35-23-53(73)82-9)45-41-63(36-24-54(74)83-10)37-25-55(75)84-11;1-25(2,3)37-24(36)30-14-6-4-5-7-15-31(16-8-22(34)32(18-10-26)19-11-27)17-9-23(35)33(20-12-28)21-13-29;1-3-4(5)6-2/h12-45H2,1-11H3,(H,58,76);4-21,26-29H2,1-3H3,(H,30,36);3H,1H2,2H3
InChIKeyYVVJWTWJZKHSSE-UHFFFAOYSA-N
MW1836.33 g/mol
LogP1.51
Rot. Bonds71

About tert-butyl N-[6-[bis[3-[bis(2-aminoethyl)amino]-3-oxopropyl]amino]hexyl]carbamate;methyl 3-[2-[3-[[3-[bis[2-[bis(3-methoxy-3-oxopropyl)amino]ethyl]amino]-3-oxopropyl]-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]amino]propanoyl-[2-[bis(3-methoxy-3-oxopropyl)amino]ethyl]amino]ethyl-(3-methoxy-3-oxopropyl)amino]propanoate;methyl prop-2-enoate

tert-butyl N-[6-[bis[3-[bis(2-aminoethyl)amino]-3-oxopropyl]amino]hexyl]carbamate;methyl 3-[2-[3-[[3-[bis[2-[bis(3-methoxy-3-oxopropyl)amino]ethyl]amino]-3-oxopropyl]-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]amino]propanoyl-[2-[bis(3-methoxy-3-oxopropyl)amino]ethyl]amino]ethyl-(3-methoxy-3-oxopropyl)amino]propanoate;methyl prop-2-enoate (PubChem CID 162029543) has the molecular formula C86H162N16O26 and a molecular weight of 1836.33 g/mol. Its IUPAC name is tert-butyl N-[6-[bis[3-[bis(2-aminoethyl)amino]-3-oxopropyl]amino]hexyl]carbamate;methyl 3-[2-[3-[[3-[bis[2-[bis(3-methoxy-3-oxopropyl)amino]ethyl]amino]-3-oxopropyl]-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]amino]propanoyl-[2-[bis(3-methoxy-3-oxopropyl)amino]ethyl]amino]ethyl-(3-methoxy-3-oxopropyl)amino]propanoate;methyl prop-2-enoate.

Molecular Properties

Compound Nametert-butyl N-[6-[bis[3-[bis(2-aminoethyl)amino]-3-oxopropyl]amino]hexyl]carbamate;methyl 3-[2-[3-[[3-[bis[2-[bis(3-methoxy-3-oxopropyl)amino]ethyl]amino]-3-oxopropyl]-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]amino]propanoyl-[2-[bis(3-methoxy-3-oxopropyl)amino]ethyl]amino]ethyl-(3-methoxy-3-oxopropyl)amino]propanoate;methyl prop-2-enoate
PubChem CID162029543
Molecular FormulaC86H162N16O26
Molecular Weight1836.33 g/mol
Exact Mass1835.18
IUPAC Nametert-butyl N-[6-[bis[3-[bis(2-aminoethyl)amino]-3-oxopropyl]amino]hexyl]carbamate;methyl 3-[2-[3-[[3-[bis[2-[bis(3-methoxy-3-oxopropyl)amino]ethyl]amino]-3-oxopropyl]-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]amino]propanoyl-[2-[bis(3-methoxy-3-oxopropyl)amino]ethyl]amino]ethyl-(3-methoxy-3-oxopropyl)amino]propanoate;methyl prop-2-enoate
SMILESC=CC(=O)OC.CC(C)(C)OC(=O)NCCCCCCN(CCC(=O)N(CCN)CCN)CCC(=O)N(CCN)CCN.COC(=O)CCN(CCC(=O)OC)CCN(CCN(CCC(=O)OC)CCC(=O)OC)C(=O)CCN(CCCCCCNC(=O)OC(C)(C)C)CCC(=O)N(CCN(CCC(=O)OC)CCC(=O)OC)CCN(CCC(=O)OC)CCC(=O)OC
InChIInChI=1S/C57H102N8O20.C25H54N8O4.C4H6O2/c1-57(2,3)85-56(76)58-26-14-12-13-15-27-59(28-16-46(66)64(42-38-60(30-18-48(68)77-4)31-19-49(69)78-5)43-39-61(32-20-50(70)79-6)33-21-51(71)80-7)29-17-47(67)65(44-40-62(34-22-52(72)81-8)35-23-53(73)82-9)45-41-63(36-24-54(74)83-10)37-25-55(75)84-11;1-25(2,3)37-24(36)30-14-6-4-5-7-15-31(16-8-22(34)32(18-10-26)19-11-27)17-9-23(35)33(20-12-28)21-13-29;1-3-4(5)6-2/h12-45H2,1-11H3,(H,58,76);4-21,26-29H2,1-3H3,(H,30,36);3H,1H2,2H3
InChIKeyYVVJWTWJZKHSSE-UHFFFAOYSA-N
XLogP1.51
TPSA518.12 Ų
H-Bond Donors6
H-Bond Acceptors36
Rotatable Bonds71
Heavy Atoms128
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001836.33
LogP ≤ 51.51
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1036

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze tert-butyl N-[6-[bis[3-[bis(2-aminoethyl)amino]-3-oxopropyl]amino]hexyl]carbamate;methyl 3-[2-[3-[[3-[bis[2-[bis(3-methoxy-3-oxopropyl)amino]ethyl]amino]-3-oxopropyl]-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]amino]propanoyl-[2-[bis(3-methoxy-3-oxopropyl)amino]ethyl]amino]ethyl-(3-methoxy-3-oxopropyl)amino]propanoate;methyl prop-2-enoate with MolForge

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Related Compounds

tert-butyl N-[6-[bis[2-[bis[3-[bis(3-aminopropyl)amino]propyl]amino]ethyl]amino]hexyl]carbamate
CID 59987238
tert-butyl N-[4-[4-[bis[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]butyl-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]butyl]carbamate
CID 170606638
N-(2-aminoethyl)-3-[[3-(2-aminoethylamino)-3-oxopropyl]-[2-[bis[3-(2-aminoethylamino)-3-oxopropyl]amino]ethyl]amino]propanamide;bis(ethane-1,2-diamine);methyl prop-2-enoate
CID 157359601
tert-butyl N-[3-[6-aminohexyl(prop-2-enoyl)amino]-3-oxopropyl]carbamate
CID 87193101
methyl 3-[methyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]propanoate
CID 166979736
3-[bis[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]propanoic acid
CID 71722610
3-[2-carboxyethyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]propanoic acid
CID 169130897
tert-butyl N-(3-aminopropyl)-N-[6-[(2-methylpropan-2-yl)oxycarbonyl-[8-[(2-methylpropan-2-yl)oxycarbonyl-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]amino]octyl]amino]hexyl]carbamate
CID 11803452
tert-butyl N-[8-(dibutylamino)-8-oxooctyl]carbamate
CID 54265387
methyl 6-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butylamino]-6-oxohexanoate
CID 164886523
tert-butyl N-[3-[[2-[3-[3-aminopropyl-[3-[[2-[bis[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]acetyl]amino]propyl]amino]propylamino]-2-oxoethyl]-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]propyl]carbamate
CID 102435232
3-aminopropyl-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]carbamic acid
CID 87447033

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[6-[bis[3-[bis(2-aminoethyl)amino]-3-oxopropyl]amino]hexyl]carbamate;methyl 3-[2-[3-[[3-[bis[2-[bis(3-methoxy-3-oxopropyl)amino]ethyl]amino]-3-oxopropyl]-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]amino]propanoyl-[2-[bis(3-methoxy-3-oxopropyl)amino]ethyl]amino]ethyl-(3-methoxy-3-oxopropyl)amino]propanoate;methyl prop-2-enoate?
The IUPAC name of tert-butyl N-[6-[bis[3-[bis(2-aminoethyl)amino]-3-oxopropyl]amino]hexyl]carbamate;methyl 3-[2-[3-[[3-[bis[2-[bis(3-methoxy-3-oxopropyl)amino]ethyl]amino]-3-oxopropyl]-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]amino]propanoyl-[2-[bis(3-methoxy-3-oxopropyl)amino]ethyl]amino]ethyl-(3-methoxy-3-oxopropyl)amino]propanoate;methyl prop-2-enoate (CID 162029543) is tert-butyl N-[6-[bis[3-[bis(2-aminoethyl)amino]-3-oxopropyl]amino]hexyl]carbamate;methyl 3-[2-[3-[[3-[bis[2-[bis(3-methoxy-3-oxopropyl)amino]ethyl]amino]-3-oxopropyl]-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]amino]propanoyl-[2-[bis(3-methoxy-3-oxopropyl)amino]ethyl]amino]ethyl-(3-methoxy-3-oxopropyl)amino]propanoate;methyl prop-2-enoate.
What is the SMILES notation for tert-butyl N-[6-[bis[3-[bis(2-aminoethyl)amino]-3-oxopropyl]amino]hexyl]carbamate;methyl 3-[2-[3-[[3-[bis[2-[bis(3-methoxy-3-oxopropyl)amino]ethyl]amino]-3-oxopropyl]-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]amino]propanoyl-[2-[bis(3-methoxy-3-oxopropyl)amino]ethyl]amino]ethyl-(3-methoxy-3-oxopropyl)amino]propanoate;methyl prop-2-enoate?
The canonical SMILES for tert-butyl N-[6-[bis[3-[bis(2-aminoethyl)amino]-3-oxopropyl]amino]hexyl]carbamate;methyl 3-[2-[3-[[3-[bis[2-[bis(3-methoxy-3-oxopropyl)amino]ethyl]amino]-3-oxopropyl]-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]amino]propanoyl-[2-[bis(3-methoxy-3-oxopropyl)amino]ethyl]amino]ethyl-(3-methoxy-3-oxopropyl)amino]propanoate;methyl prop-2-enoate is C=CC(=O)OC.CC(C)(C)OC(=O)NCCCCCCN(CCC(=O)N(CCN)CCN)CCC(=O)N(CCN)CCN.COC(=O)CCN(CCC(=O)OC)CCN(CCN(CCC(=O)OC)CCC(=O)OC)C(=O)CCN(CCCCCCNC(=O)OC(C)(C)C)CCC(=O)N(CCN(CCC(=O)OC)CCC(=O)OC)CCN(CCC(=O)OC)CCC(=O)OC.
What is the InChIKey of tert-butyl N-[6-[bis[3-[bis(2-aminoethyl)amino]-3-oxopropyl]amino]hexyl]carbamate;methyl 3-[2-[3-[[3-[bis[2-[bis(3-methoxy-3-oxopropyl)amino]ethyl]amino]-3-oxopropyl]-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]amino]propanoyl-[2-[bis(3-methoxy-3-oxopropyl)amino]ethyl]amino]ethyl-(3-methoxy-3-oxopropyl)amino]propanoate;methyl prop-2-enoate?
The InChIKey is YVVJWTWJZKHSSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H102N8O20.C25H54N8O4.C4H6O2/c1-57(2,3)85-56(76)58-26-14-12-13-15-27-59(28-16-46(66)64(42-38-60(30-18-48(68)77-4)31-19-49(69)78-5)43-39-61(32-20-50(70)79-6)33-21-51(71)80-7)29-17-47(67)65(44-40-62(34-22-52(72)81-8)35-23-53(73)82-9)45-41-63(36-24-54(74)83-10)37-25-55(75)84-11;1-25(2,3)37-24(36)30-14-6-4-5-7-15-31(16-8-22(34)32(18-10-26)19-11-27)17-9-23(35)33(20-12-28)21-13-29;1-3-4(5)6-2/h12-45H2,1-11H3,(H,58,76);4-21,26-29H2,1-3H3,(H,30,36);3H,1H2,2H3.
What are the key properties of tert-butyl N-[6-[bis[3-[bis(2-aminoethyl)amino]-3-oxopropyl]amino]hexyl]carbamate;methyl 3-[2-[3-[[3-[bis[2-[bis(3-methoxy-3-oxopropyl)amino]ethyl]amino]-3-oxopropyl]-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]amino]propanoyl-[2-[bis(3-methoxy-3-oxopropyl)amino]ethyl]amino]ethyl-(3-methoxy-3-oxopropyl)amino]propanoate;methyl prop-2-enoate?
tert-butyl N-[6-[bis[3-[bis(2-aminoethyl)amino]-3-oxopropyl]amino]hexyl]carbamate;methyl 3-[2-[3-[[3-[bis[2-[bis(3-methoxy-3-oxopropyl)amino]ethyl]amino]-3-oxopropyl]-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]amino]propanoyl-[2-[bis(3-methoxy-3-oxopropyl)amino]ethyl]amino]ethyl-(3-methoxy-3-oxopropyl)amino]propanoate;methyl prop-2-enoate has a molecular weight of 1836.33 g/mol, XLogP of 1.51, 71 rotatable bonds, 6 hydrogen bond donors, and 36 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[6-[bis[3-[bis(2-aminoethyl)amino]-3-oxopropyl]amino]hexyl]carbamate;methyl 3-[2-[3-[[3-[bis[2-[bis(3-methoxy-3-oxopropyl)amino]ethyl]amino]-3-oxopropyl]-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]amino]propanoyl-[2-[bis(3-methoxy-3-oxopropyl)amino]ethyl]amino]ethyl-(3-methoxy-3-oxopropyl)amino]propanoate;methyl prop-2-enoate is sourced from PubChem (CID 162029543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).