(4R,7S,10S,16S)-7-(2-amino-2-oxoethyl)-10-(3-amino-3-oxopropyl)-13-[(2S)-butan-2-yl]-N-[(4-fluorophenyl)methyl]-N-[2-[[(4S)-1-hydrazinyl-6-methyl-2,3-dioxoheptan-4-yl]amino]-2-oxoethyl]-16-[(4-hydroxyphenyl)methyl]-6,9,14,15,18-pentaoxo-1,2-dithia-5,8,11,12,17-pentazacycloicosane-4-carboxamide

C47H66FN11O12S2 — CID 90045651

IUPAC(4R,7S,10S,16S)-7-(2-amino-2-oxoethyl)-10-(3-amino-3-oxopropyl)-13-[(2S)-butan-2-yl]-N-[(4-fluorophenyl)methyl]-N-[2-[[(4S)-1-hydrazinyl-6-methyl-2,3-dioxoheptan-4-yl]amino]-2-oxoethyl]-16-[(4-hydroxyphenyl)methyl]-6,9,14,15,18-pentaoxo-1,2-dithia-5,8,11,12,17-pentazacycloicosane-4-carboxamide
SMILESCC[C@H](C)C1NN[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)N(CC(=O)N[C@@H](CC(C)C)C(=O)C(=O)CNN)Cc2ccc(F)cc2)CSSCCC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)C1=O
InChIInChI=1S/C47H66FN11O12S2/c1-5-26(4)41-44(68)43(67)33(19-27-8-12-30(60)13-9-27)53-39(64)16-17-72-73-24-35(56-46(70)34(20-38(50)63)55-45(69)31(57-58-41)14-15-37(49)62)47(71)59(22-28-6-10-29(48)11-7-28)23-40(65)54-32(18-25(2)3)42(66)36(61)21-52-51/h6-13,25-26,31-35,41,52,57-58,60H,5,14-24,51H2,1-4H3,(H2,49,62)(H2,50,63)(H,53,64)(H,54,65)(H,55,69)(H,56,70)/t26-,31-,32-,33-,34-,35-,41?/m0/s1
InChIKeyOZWCPOMKUJONEV-CCKATMIVSA-N
MW1060.24 g/mol
LogP-1.37
Rot. Bonds21

About (4R,7S,10S,16S)-7-(2-amino-2-oxoethyl)-10-(3-amino-3-oxopropyl)-13-[(2S)-butan-2-yl]-N-[(4-fluorophenyl)methyl]-N-[2-[[(4S)-1-hydrazinyl-6-methyl-2,3-dioxoheptan-4-yl]amino]-2-oxoethyl]-16-[(4-hydroxyphenyl)methyl]-6,9,14,15,18-pentaoxo-1,2-dithia-5,8,11,12,17-pentazacycloicosane-4-carboxamide

(4R,7S,10S,16S)-7-(2-amino-2-oxoethyl)-10-(3-amino-3-oxopropyl)-13-[(2S)-butan-2-yl]-N-[(4-fluorophenyl)methyl]-N-[2-[[(4S)-1-hydrazinyl-6-methyl-2,3-dioxoheptan-4-yl]amino]-2-oxoethyl]-16-[(4-hydroxyphenyl)methyl]-6,9,14,15,18-pentaoxo-1,2-dithia-5,8,11,12,17-pentazacycloicosane-4-carboxamide (PubChem CID 90045651) has the molecular formula C47H66FN11O12S2 and a molecular weight of 1060.24 g/mol. Its IUPAC name is (4R,7S,10S,16S)-7-(2-amino-2-oxoethyl)-10-(3-amino-3-oxopropyl)-13-[(2S)-butan-2-yl]-N-[(4-fluorophenyl)methyl]-N-[2-[[(4S)-1-hydrazinyl-6-methyl-2,3-dioxoheptan-4-yl]amino]-2-oxoethyl]-16-[(4-hydroxyphenyl)methyl]-6,9,14,15,18-pentaoxo-1,2-dithia-5,8,11,12,17-pentazacycloicosane-4-carboxamide.

Molecular Properties

Compound Name(4R,7S,10S,16S)-7-(2-amino-2-oxoethyl)-10-(3-amino-3-oxopropyl)-13-[(2S)-butan-2-yl]-N-[(4-fluorophenyl)methyl]-N-[2-[[(4S)-1-hydrazinyl-6-methyl-2,3-dioxoheptan-4-yl]amino]-2-oxoethyl]-16-[(4-hydroxyphenyl)methyl]-6,9,14,15,18-pentaoxo-1,2-dithia-5,8,11,12,17-pentazacycloicosane-4-carboxamide
PubChem CID90045651
Molecular FormulaC47H66FN11O12S2
Molecular Weight1060.24 g/mol
Exact Mass1059.43
IUPAC Name(4R,7S,10S,16S)-7-(2-amino-2-oxoethyl)-10-(3-amino-3-oxopropyl)-13-[(2S)-butan-2-yl]-N-[(4-fluorophenyl)methyl]-N-[2-[[(4S)-1-hydrazinyl-6-methyl-2,3-dioxoheptan-4-yl]amino]-2-oxoethyl]-16-[(4-hydroxyphenyl)methyl]-6,9,14,15,18-pentaoxo-1,2-dithia-5,8,11,12,17-pentazacycloicosane-4-carboxamide
SMILESCC[C@H](C)C1NN[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)N(CC(=O)N[C@@H](CC(C)C)C(=O)C(=O)CNN)Cc2ccc(F)cc2)CSSCCC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)C1=O
InChIInChI=1S/C47H66FN11O12S2/c1-5-26(4)41-44(68)43(67)33(19-27-8-12-30(60)13-9-27)53-39(64)16-17-72-73-24-35(56-46(70)34(20-38(50)63)55-45(69)31(57-58-41)14-15-37(49)62)47(71)59(22-28-6-10-29(48)11-7-28)23-40(65)54-32(18-25(2)3)42(66)36(61)21-52-51/h6-13,25-26,31-35,41,52,57-58,60H,5,14-24,51H2,1-4H3,(H2,49,62)(H2,50,63)(H,53,64)(H,54,65)(H,55,69)(H,56,70)/t26-,31-,32-,33-,34-,35-,41?/m0/s1
InChIKeyOZWCPOMKUJONEV-CCKATMIVSA-N
XLogP-1.37
TPSA373.51 Ų
H-Bond Donors11
H-Bond Acceptors18
Rotatable Bonds21
Heavy Atoms73
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001060.24
LogP ≤ 5-1.37
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (4R,7S,10S,16S)-7-(2-amino-2-oxoethyl)-10-(3-amino-3-oxopropyl)-13-[(2S)-butan-2-yl]-N-[(4-fluorophenyl)methyl]-N-[2-[[(4S)-1-hydrazinyl-6-methyl-2,3-dioxoheptan-4-yl]amino]-2-oxoethyl]-16-[(4-hydroxyphenyl)methyl]-6,9,14,15,18-pentaoxo-1,2-dithia-5,8,11,12,17-pentazacycloicosane-4-carboxamide with MolForge

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Related Compounds

(3R,6S,9S,15S)-6-(2-amino-2-oxoethyl)-N-[2-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]-9-(3-amino-3-oxopropyl)-12-[(2S)-butan-2-yl]-N-[(4-fluorophenyl)methyl]-15-[(4-hydroxyphenyl)methyl]-5,8,13,14,17-pentaoxo-1-thia-4,7,10,11,16-pentazacycloicosane-3-carboxamide
CID 90045668
(4R,7S,10S,13S,16S)-7-(2-amino-2-oxoethyl)-N-[2-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]-10-(3-amino-3-oxopropyl)-13-[(2S)-butan-2-yl]-N-butyl-16-[(4-hydroxyphenyl)methyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carboxamide
CID 118719820
(4R,7S,10S,13S,16S)-7-(2-amino-2-oxoethyl)-N-[2-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]-10-(3-amino-3-oxopropyl)-13-[(2S)-butan-2-yl]-N-hexyl-16-[(4-hydroxyphenyl)methyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carboxamide
CID 118719829
(4R,7S,10S,13S,16S)-7-(2-amino-2-oxoethyl)-N-[2-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]-10-(3-amino-3-oxopropyl)-13-[(2S)-butan-2-yl]-16-[(4-hydroxyphenyl)methyl]-6,9,12,15,18-pentaoxo-N-(2-pyridin-2-ylethyl)-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carboxamide
CID 118719843
(4S,7S,10S,13S,16S)-7-(2-amino-2-oxoethyl)-N-[2-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]-10-(3-amino-3-oxopropyl)-13-[(2S)-butan-2-yl]-16-[(4-fluorophenyl)methyl]-6,9,12,15,18-pentaoxo-N-pentyl-1-thia-5,8,11,14,17-pentazacycloicosane-4-carboxamide
CID 170916244
(4R,7S,10S,13S,16S,19R)-19-amino-7-(2-amino-2-oxoethyl)-N-[2-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-4,4-dimethyl-1-oxopentan-2-yl]amino]-2-oxoethyl]-10-(3-amino-3-oxopropyl)-13-[(2S)-butan-2-yl]-16-[(4-hydroxyphenyl)methyl]-N-[(2S)-2-hydroxypropyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carboxamide
CID 177339925
(2S)-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]-1-[(4S,7S,10S,13R,16S)-7-(2-amino-2-oxoethyl)-10-(3-amino-3-oxopropyl)-13-[(2S)-butan-2-yl]-16-[(4-hydroxyphenyl)methyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]pyrrolidine-2-carboxamide
CID 10701170
(4R,7S,10R,13S,16R,19S)-19-amino-7-(2-amino-2-oxoethyl)-N-[(2S)-1-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]-10-(3-amino-3-oxopropyl)-13-[(2S)-butan-2-yl]-16-[(4-hydroxyphenyl)methyl]-N-methyl-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carboxamide
CID 73350141
(2S)-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]-1-[(4R,7S,10S,13S,16S)-7-(2-amino-2-oxoethyl)-10-(3-amino-3-oxopropyl)-13-[(2S)-butan-2-yl]-16-[(4-hydroxyphenyl)methyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]-2,5-dihydropyrrole-2-carboxamide
CID 90679512
(3S,6S,9S,12S,15S)-6-(2-amino-2-oxoethyl)-N-[2-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethyl]-9-(3-amino-3-oxopropyl)-12-[(2S)-butan-2-yl]-15-[(4-hydroxyphenyl)methyl]-N-methyl-5,8,11,14,17,20-hexaoxo-1,4,7,10,13,16-hexazacycloicosane-3-carboxamide
CID 126705666
(5S,8S,11S,14S,17S)-14-(2-amino-2-oxoethyl)-N-[2-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]-11-(3-amino-3-oxopropyl)-8-[(2S)-butan-2-yl]-5-[(4-hydroxyphenyl)methyl]-3,6,9,12,15,20-hexaoxo-1,4,7,10,13,16-hexazacycloicosane-17-carboxamide
CID 118426011
(7S,10S,13S,19R)-19-amino-7-(2-amino-2-oxoethyl)-N-[2-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]-13-[(2S)-butan-2-yl]-10-[(1R)-1-hydroxyethyl]-16-[(4-hydroxyphenyl)methyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carboxamide
CID 172652850

Frequently Asked Questions

What is the IUPAC name of (4R,7S,10S,16S)-7-(2-amino-2-oxoethyl)-10-(3-amino-3-oxopropyl)-13-[(2S)-butan-2-yl]-N-[(4-fluorophenyl)methyl]-N-[2-[[(4S)-1-hydrazinyl-6-methyl-2,3-dioxoheptan-4-yl]amino]-2-oxoethyl]-16-[(4-hydroxyphenyl)methyl]-6,9,14,15,18-pentaoxo-1,2-dithia-5,8,11,12,17-pentazacycloicosane-4-carboxamide?
The IUPAC name of (4R,7S,10S,16S)-7-(2-amino-2-oxoethyl)-10-(3-amino-3-oxopropyl)-13-[(2S)-butan-2-yl]-N-[(4-fluorophenyl)methyl]-N-[2-[[(4S)-1-hydrazinyl-6-methyl-2,3-dioxoheptan-4-yl]amino]-2-oxoethyl]-16-[(4-hydroxyphenyl)methyl]-6,9,14,15,18-pentaoxo-1,2-dithia-5,8,11,12,17-pentazacycloicosane-4-carboxamide (CID 90045651) is (4R,7S,10S,16S)-7-(2-amino-2-oxoethyl)-10-(3-amino-3-oxopropyl)-13-[(2S)-butan-2-yl]-N-[(4-fluorophenyl)methyl]-N-[2-[[(4S)-1-hydrazinyl-6-methyl-2,3-dioxoheptan-4-yl]amino]-2-oxoethyl]-16-[(4-hydroxyphenyl)methyl]-6,9,14,15,18-pentaoxo-1,2-dithia-5,8,11,12,17-pentazacycloicosane-4-carboxamide.
What is the SMILES notation for (4R,7S,10S,16S)-7-(2-amino-2-oxoethyl)-10-(3-amino-3-oxopropyl)-13-[(2S)-butan-2-yl]-N-[(4-fluorophenyl)methyl]-N-[2-[[(4S)-1-hydrazinyl-6-methyl-2,3-dioxoheptan-4-yl]amino]-2-oxoethyl]-16-[(4-hydroxyphenyl)methyl]-6,9,14,15,18-pentaoxo-1,2-dithia-5,8,11,12,17-pentazacycloicosane-4-carboxamide?
The canonical SMILES for (4R,7S,10S,16S)-7-(2-amino-2-oxoethyl)-10-(3-amino-3-oxopropyl)-13-[(2S)-butan-2-yl]-N-[(4-fluorophenyl)methyl]-N-[2-[[(4S)-1-hydrazinyl-6-methyl-2,3-dioxoheptan-4-yl]amino]-2-oxoethyl]-16-[(4-hydroxyphenyl)methyl]-6,9,14,15,18-pentaoxo-1,2-dithia-5,8,11,12,17-pentazacycloicosane-4-carboxamide is CC[C@H](C)C1NN[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)N(CC(=O)N[C@@H](CC(C)C)C(=O)C(=O)CNN)Cc2ccc(F)cc2)CSSCCC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)C1=O.
What is the InChIKey of (4R,7S,10S,16S)-7-(2-amino-2-oxoethyl)-10-(3-amino-3-oxopropyl)-13-[(2S)-butan-2-yl]-N-[(4-fluorophenyl)methyl]-N-[2-[[(4S)-1-hydrazinyl-6-methyl-2,3-dioxoheptan-4-yl]amino]-2-oxoethyl]-16-[(4-hydroxyphenyl)methyl]-6,9,14,15,18-pentaoxo-1,2-dithia-5,8,11,12,17-pentazacycloicosane-4-carboxamide?
The InChIKey is OZWCPOMKUJONEV-CCKATMIVSA-N. The full InChI is InChI=1S/C47H66FN11O12S2/c1-5-26(4)41-44(68)43(67)33(19-27-8-12-30(60)13-9-27)53-39(64)16-17-72-73-24-35(56-46(70)34(20-38(50)63)55-45(69)31(57-58-41)14-15-37(49)62)47(71)59(22-28-6-10-29(48)11-7-28)23-40(65)54-32(18-25(2)3)42(66)36(61)21-52-51/h6-13,25-26,31-35,41,52,57-58,60H,5,14-24,51H2,1-4H3,(H2,49,62)(H2,50,63)(H,53,64)(H,54,65)(H,55,69)(H,56,70)/t26-,31-,32-,33-,34-,35-,41?/m0/s1.
What are the key properties of (4R,7S,10S,16S)-7-(2-amino-2-oxoethyl)-10-(3-amino-3-oxopropyl)-13-[(2S)-butan-2-yl]-N-[(4-fluorophenyl)methyl]-N-[2-[[(4S)-1-hydrazinyl-6-methyl-2,3-dioxoheptan-4-yl]amino]-2-oxoethyl]-16-[(4-hydroxyphenyl)methyl]-6,9,14,15,18-pentaoxo-1,2-dithia-5,8,11,12,17-pentazacycloicosane-4-carboxamide?
(4R,7S,10S,16S)-7-(2-amino-2-oxoethyl)-10-(3-amino-3-oxopropyl)-13-[(2S)-butan-2-yl]-N-[(4-fluorophenyl)methyl]-N-[2-[[(4S)-1-hydrazinyl-6-methyl-2,3-dioxoheptan-4-yl]amino]-2-oxoethyl]-16-[(4-hydroxyphenyl)methyl]-6,9,14,15,18-pentaoxo-1,2-dithia-5,8,11,12,17-pentazacycloicosane-4-carboxamide has a molecular weight of 1060.24 g/mol, XLogP of -1.37, 21 rotatable bonds, 11 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,7S,10S,16S)-7-(2-amino-2-oxoethyl)-10-(3-amino-3-oxopropyl)-13-[(2S)-butan-2-yl]-N-[(4-fluorophenyl)methyl]-N-[2-[[(4S)-1-hydrazinyl-6-methyl-2,3-dioxoheptan-4-yl]amino]-2-oxoethyl]-16-[(4-hydroxyphenyl)methyl]-6,9,14,15,18-pentaoxo-1,2-dithia-5,8,11,12,17-pentazacycloicosane-4-carboxamide is sourced from PubChem (CID 90045651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).