(7S,10S,13S,16S,19S)-16-(2-amino-2-oxoethyl)-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]-13-(3-amino-3-oxopropyl)-10-[(2S)-butan-2-yl]-7-[(4-methoxyphenyl)methyl]-5,8,11,14,17-pentaoxo-1-thia-6,9,12,15,18-pentazacyclohexacosane-19-carboxamide

C46H74N10O11S — CID 125183008

IUPAC(7S,10S,13S,16S,19S)-16-(2-amino-2-oxoethyl)-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]-13-(3-amino-3-oxopropyl)-10-[(2S)-butan-2-yl]-7-[(4-methoxyphenyl)methyl]-5,8,11,14,17-pentaoxo-1-thia-6,9,12,15,18-pentazacyclohexacosane-19-carboxamide
SMILESCC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(OC)cc2)NC(=O)CCCSCCCCCCC[C@@H](C(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIInChI=1S/C46H74N10O11S/c1-6-28(4)40-46(66)53-32(19-20-36(47)57)43(63)55-35(25-37(48)58)44(64)52-31(42(62)54-33(23-27(2)3)41(61)50-26-38(49)59)13-10-8-7-9-11-21-68-22-12-14-39(60)51-34(45(65)56-40)24-29-15-17-30(67-5)18-16-29/h15-18,27-28,31-35,40H,6-14,19-26H2,1-5H3,(H2,47,57)(H2,48,58)(H2,49,59)(H,50,61)(H,51,60)(H,52,64)(H,53,66)(H,54,62)(H,55,63)(H,56,65)/t28-,31-,32-,33-,34-,35-,40-/m0/s1
InChIKeyLHECAMRKOOPSKA-DCCDIVPJSA-N
MW975.22 g/mol
LogP-0.15
Rot. Bonds17

About (7S,10S,13S,16S,19S)-16-(2-amino-2-oxoethyl)-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]-13-(3-amino-3-oxopropyl)-10-[(2S)-butan-2-yl]-7-[(4-methoxyphenyl)methyl]-5,8,11,14,17-pentaoxo-1-thia-6,9,12,15,18-pentazacyclohexacosane-19-carboxamide

(7S,10S,13S,16S,19S)-16-(2-amino-2-oxoethyl)-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]-13-(3-amino-3-oxopropyl)-10-[(2S)-butan-2-yl]-7-[(4-methoxyphenyl)methyl]-5,8,11,14,17-pentaoxo-1-thia-6,9,12,15,18-pentazacyclohexacosane-19-carboxamide (PubChem CID 125183008) has the molecular formula C46H74N10O11S and a molecular weight of 975.22 g/mol. Its IUPAC name is (7S,10S,13S,16S,19S)-16-(2-amino-2-oxoethyl)-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]-13-(3-amino-3-oxopropyl)-10-[(2S)-butan-2-yl]-7-[(4-methoxyphenyl)methyl]-5,8,11,14,17-pentaoxo-1-thia-6,9,12,15,18-pentazacyclohexacosane-19-carboxamide.

Molecular Properties

Compound Name(7S,10S,13S,16S,19S)-16-(2-amino-2-oxoethyl)-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]-13-(3-amino-3-oxopropyl)-10-[(2S)-butan-2-yl]-7-[(4-methoxyphenyl)methyl]-5,8,11,14,17-pentaoxo-1-thia-6,9,12,15,18-pentazacyclohexacosane-19-carboxamide
PubChem CID125183008
Molecular FormulaC46H74N10O11S
Molecular Weight975.22 g/mol
Exact Mass974.53
IUPAC Name(7S,10S,13S,16S,19S)-16-(2-amino-2-oxoethyl)-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]-13-(3-amino-3-oxopropyl)-10-[(2S)-butan-2-yl]-7-[(4-methoxyphenyl)methyl]-5,8,11,14,17-pentaoxo-1-thia-6,9,12,15,18-pentazacyclohexacosane-19-carboxamide
SMILESCC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(OC)cc2)NC(=O)CCCSCCCCCCC[C@@H](C(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIInChI=1S/C46H74N10O11S/c1-6-28(4)40-46(66)53-32(19-20-36(47)57)43(63)55-35(25-37(48)58)44(64)52-31(42(62)54-33(23-27(2)3)41(61)50-26-38(49)59)13-10-8-7-9-11-21-68-22-12-14-39(60)51-34(45(65)56-40)24-29-15-17-30(67-5)18-16-29/h15-18,27-28,31-35,40H,6-14,19-26H2,1-5H3,(H2,47,57)(H2,48,58)(H2,49,59)(H,50,61)(H,51,60)(H,52,64)(H,53,66)(H,54,62)(H,55,63)(H,56,65)/t28-,31-,32-,33-,34-,35-,40-/m0/s1
InChIKeyLHECAMRKOOPSKA-DCCDIVPJSA-N
XLogP-0.15
TPSA342.20 Ų
H-Bond Donors10
H-Bond Acceptors12
Rotatable Bonds17
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500975.22
LogP ≤ 5-0.15
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1012

Analyze (7S,10S,13S,16S,19S)-16-(2-amino-2-oxoethyl)-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]-13-(3-amino-3-oxopropyl)-10-[(2S)-butan-2-yl]-7-[(4-methoxyphenyl)methyl]-5,8,11,14,17-pentaoxo-1-thia-6,9,12,15,18-pentazacyclohexacosane-19-carboxamide with MolForge

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Related Compounds

(2S)-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]-1-[(3R,12S,15S)-6-(2-amino-2-oxoethyl)-9-(3-amino-3-oxopropyl)-12-[(2S)-butan-2-yl]-15-[(4-methoxyphenyl)methyl]-5,8,11,14,17-pentaoxo-1-thia-4,7,10,13,16-pentazacycloicosane-3-carbonyl]pyrrolidine-2-carboxamide
CID 175687945
(2R)-N-[(2R)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]-1-[(3S,6S,9R,12S,15S)-6-(2-amino-2-oxoethyl)-9-(3-amino-3-oxopropyl)-12-[(2S)-butan-2-yl]-15-[(4-methoxyphenyl)methyl]-5,8,11,14,17-pentaoxo-1-thia-4,7,10,13,16-pentazacycloicosane-3-carbonyl]pyrrolidine-2-carboxamide
CID 125136656
(2S)-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]-1-[(3R,9S,12S)-6-(2-amino-2-oxoethyl)-9-(3-amino-3-oxopropyl)-12-[(2S)-butan-2-yl]-15-[(4-methoxyphenyl)methyl]-5,8,11,14,17-pentaoxo-1-thia-4,7,10,13,16-pentazacycloicosane-3-carbonyl]pyrrolidine-2-carboxamide
CID 166639080
(2R)-N-[(2R)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]-1-[(3S,6R,9R,12S,15S)-6-(2-amino-2-oxoethyl)-9-(3-amino-3-oxopropyl)-12-[(2S)-butan-2-yl]-15-[(4-methoxyphenyl)methyl]-5,8,11,14,17-pentaoxo-1-thia-4,7,10,13,16-pentazacycloicosane-3-carbonyl]pyrrolidine-2-carboxamide
CID 125136658
acetic acid;(2S)-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]-1-[(9S,12S)-6-(2-amino-2-oxoethyl)-9-(3-amino-3-oxopropyl)-12-[(2S)-butan-2-yl]-15-[(4-methoxyphenyl)methyl]-5,8,11,14,17-pentaoxo-1-thia-4,7,10,13,16-pentazacycloicosane-3-carbonyl]pyrrolidine-2-carboxamide
CID 171329395
1-[6-(2-amino-2-oxoethyl)-9-(3-amino-3-oxopropyl)-12-butan-2-yl-15-[(4-methoxyphenyl)methyl]-5,8,11,14,17-pentaoxo-1-thia-4,7,10,13,16-pentazacycloicosane-3-carbonyl]-N-[1-[(2-amino-2-oxoethyl)amino]-5,5,5-trideuterio-4-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide;1-[6-(2-amino-2-oxoethyl)-9-(3-amino-3-oxopropyl)-12-butan-2-yl-15-[(4-methoxyphenyl)methyl]-5,8,11,14,17-pentaoxo-1-thia-4,7,10,13,16-pentazacycloicosane-3-carbonyl]-N-[(2R)-1-[(2-amino-2-oxoethyl)amino]-5,5,5-trideuterio-4-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide
CID 161195140
2-[[(2S)-2-[[(2S)-1-[(3R,6S,9S,12S,15S)-6-(2-amino-2-oxoethyl)-9-(3-amino-3-oxopropyl)-12-[(2S)-butan-2-yl]-15-[(4-methoxyphenyl)methyl]-5,8,11,14,17-pentaoxo-1-thia-4,7,10,13,16-pentazacycloicosane-3-carbonyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]acetic acid;2,2,2-trifluoroacetic acid
CID 175674746
(2S)-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]-1-[(4S,7S,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-thia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]pyrrolidine-2-carboxamide
CID 171319355
(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
(4S,7S,10S,13S,16S)-7-(2-amino-2-oxoethyl)-N-[(2S)-1-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]-10-(3-amino-3-oxopropyl)-13-[(2S)-butan-2-yl]-16-[(4-hydroxyphenyl)methyl]-1,1,6,9,12,15,18-heptaoxo-1λ6-thia-5,8,11,14,17-pentazacycloicosane-4-carboxamide
CID 118569108
(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
(4S,7S,10S,13S,16R)-7-(2-amino-2-oxoethyl)-N-[4-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutyl]-10-(3-amino-3-oxopropyl)-13-[(2S)-butan-2-yl]-16-[(4-hydroxyphenyl)methyl]-1,6,9,12,15,18-hexaoxo-1λ4-thia-5,8,11,14,17-pentazacycloicosane-4-carboxamide
CID 118569190

Frequently Asked Questions

What is the IUPAC name of (7S,10S,13S,16S,19S)-16-(2-amino-2-oxoethyl)-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]-13-(3-amino-3-oxopropyl)-10-[(2S)-butan-2-yl]-7-[(4-methoxyphenyl)methyl]-5,8,11,14,17-pentaoxo-1-thia-6,9,12,15,18-pentazacyclohexacosane-19-carboxamide?
The IUPAC name of (7S,10S,13S,16S,19S)-16-(2-amino-2-oxoethyl)-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]-13-(3-amino-3-oxopropyl)-10-[(2S)-butan-2-yl]-7-[(4-methoxyphenyl)methyl]-5,8,11,14,17-pentaoxo-1-thia-6,9,12,15,18-pentazacyclohexacosane-19-carboxamide (CID 125183008) is (7S,10S,13S,16S,19S)-16-(2-amino-2-oxoethyl)-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]-13-(3-amino-3-oxopropyl)-10-[(2S)-butan-2-yl]-7-[(4-methoxyphenyl)methyl]-5,8,11,14,17-pentaoxo-1-thia-6,9,12,15,18-pentazacyclohexacosane-19-carboxamide.
What is the SMILES notation for (7S,10S,13S,16S,19S)-16-(2-amino-2-oxoethyl)-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]-13-(3-amino-3-oxopropyl)-10-[(2S)-butan-2-yl]-7-[(4-methoxyphenyl)methyl]-5,8,11,14,17-pentaoxo-1-thia-6,9,12,15,18-pentazacyclohexacosane-19-carboxamide?
The canonical SMILES for (7S,10S,13S,16S,19S)-16-(2-amino-2-oxoethyl)-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]-13-(3-amino-3-oxopropyl)-10-[(2S)-butan-2-yl]-7-[(4-methoxyphenyl)methyl]-5,8,11,14,17-pentaoxo-1-thia-6,9,12,15,18-pentazacyclohexacosane-19-carboxamide is CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(OC)cc2)NC(=O)CCCSCCCCCCC[C@@H](C(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O.
What is the InChIKey of (7S,10S,13S,16S,19S)-16-(2-amino-2-oxoethyl)-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]-13-(3-amino-3-oxopropyl)-10-[(2S)-butan-2-yl]-7-[(4-methoxyphenyl)methyl]-5,8,11,14,17-pentaoxo-1-thia-6,9,12,15,18-pentazacyclohexacosane-19-carboxamide?
The InChIKey is LHECAMRKOOPSKA-DCCDIVPJSA-N. The full InChI is InChI=1S/C46H74N10O11S/c1-6-28(4)40-46(66)53-32(19-20-36(47)57)43(63)55-35(25-37(48)58)44(64)52-31(42(62)54-33(23-27(2)3)41(61)50-26-38(49)59)13-10-8-7-9-11-21-68-22-12-14-39(60)51-34(45(65)56-40)24-29-15-17-30(67-5)18-16-29/h15-18,27-28,31-35,40H,6-14,19-26H2,1-5H3,(H2,47,57)(H2,48,58)(H2,49,59)(H,50,61)(H,51,60)(H,52,64)(H,53,66)(H,54,62)(H,55,63)(H,56,65)/t28-,31-,32-,33-,34-,35-,40-/m0/s1.
What are the key properties of (7S,10S,13S,16S,19S)-16-(2-amino-2-oxoethyl)-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]-13-(3-amino-3-oxopropyl)-10-[(2S)-butan-2-yl]-7-[(4-methoxyphenyl)methyl]-5,8,11,14,17-pentaoxo-1-thia-6,9,12,15,18-pentazacyclohexacosane-19-carboxamide?
(7S,10S,13S,16S,19S)-16-(2-amino-2-oxoethyl)-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]-13-(3-amino-3-oxopropyl)-10-[(2S)-butan-2-yl]-7-[(4-methoxyphenyl)methyl]-5,8,11,14,17-pentaoxo-1-thia-6,9,12,15,18-pentazacyclohexacosane-19-carboxamide has a molecular weight of 975.22 g/mol, XLogP of -0.15, 17 rotatable bonds, 10 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (7S,10S,13S,16S,19S)-16-(2-amino-2-oxoethyl)-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]-13-(3-amino-3-oxopropyl)-10-[(2S)-butan-2-yl]-7-[(4-methoxyphenyl)methyl]-5,8,11,14,17-pentaoxo-1-thia-6,9,12,15,18-pentazacyclohexacosane-19-carboxamide is sourced from PubChem (CID 125183008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).