(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)-16-benzyl-13-[(2S)-butan-2-yl]-N-butyl-6,9,12,15,18-pentaoxo-1-thia-5,8,11,14,17-pentazacycloicosane-4-carboxamide

C45H71N11O11S — CID 118720274

IUPAC(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)-16-benzyl-13-[(2S)-butan-2-yl]-N-butyl-6,9,12,15,18-pentaoxo-1-thia-5,8,11,14,17-pentazacycloicosane-4-carboxamide
SMILESCCCCN(CC(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)C(=O)[C@@H]1CCSCCC(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1
InChIInChI=1S/C45H71N11O11S/c1-6-8-18-56(25-38(61)51-31(21-26(3)4)40(62)49-24-36(48)59)45(67)30-16-19-68-20-17-37(60)50-32(22-28-12-10-9-11-13-28)43(65)55-39(27(5)7-2)44(66)52-29(14-15-34(46)57)41(63)54-33(23-35(47)58)42(64)53-30/h9-13,26-27,29-33,39H,6-8,14-25H2,1-5H3,(H2,46,57)(H2,47,58)(H2,48,59)(H,49,62)(H,50,60)(H,51,61)(H,52,66)(H,53,64)(H,54,63)(H,55,65)/t27-,29-,30-,31-,32-,33-,39-/m0/s1
InChIKeyDSODNURHHWNVSF-UNGLXHEOSA-N
MW974.20 g/mol
LogP-1.87
Rot. Bonds21

About (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)-16-benzyl-13-[(2S)-butan-2-yl]-N-butyl-6,9,12,15,18-pentaoxo-1-thia-5,8,11,14,17-pentazacycloicosane-4-carboxamide

(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)-16-benzyl-13-[(2S)-butan-2-yl]-N-butyl-6,9,12,15,18-pentaoxo-1-thia-5,8,11,14,17-pentazacycloicosane-4-carboxamide (PubChem CID 118720274) has the molecular formula C45H71N11O11S and a molecular weight of 974.20 g/mol. Its IUPAC name is (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)-16-benzyl-13-[(2S)-butan-2-yl]-N-butyl-6,9,12,15,18-pentaoxo-1-thia-5,8,11,14,17-pentazacycloicosane-4-carboxamide.

Molecular Properties

Compound Name(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)-16-benzyl-13-[(2S)-butan-2-yl]-N-butyl-6,9,12,15,18-pentaoxo-1-thia-5,8,11,14,17-pentazacycloicosane-4-carboxamide
PubChem CID118720274
Molecular FormulaC45H71N11O11S
Molecular Weight974.20 g/mol
Exact Mass973.51
IUPAC Name(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)-16-benzyl-13-[(2S)-butan-2-yl]-N-butyl-6,9,12,15,18-pentaoxo-1-thia-5,8,11,14,17-pentazacycloicosane-4-carboxamide
SMILESCCCCN(CC(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)C(=O)[C@@H]1CCSCCC(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1
InChIInChI=1S/C45H71N11O11S/c1-6-8-18-56(25-38(61)51-31(21-26(3)4)40(62)49-24-36(48)59)45(67)30-16-19-68-20-17-37(60)50-32(22-28-12-10-9-11-13-28)43(65)55-39(27(5)7-2)44(66)52-29(14-15-34(46)57)41(63)54-33(23-35(47)58)42(64)53-30/h9-13,26-27,29-33,39H,6-8,14-25H2,1-5H3,(H2,46,57)(H2,47,58)(H2,48,59)(H,49,62)(H,50,60)(H,51,61)(H,52,66)(H,53,64)(H,54,63)(H,55,65)/t27-,29-,30-,31-,32-,33-,39-/m0/s1
InChIKeyDSODNURHHWNVSF-UNGLXHEOSA-N
XLogP-1.87
TPSA353.28 Ų
H-Bond Donors10
H-Bond Acceptors12
Rotatable Bonds21
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500974.20
LogP ≤ 5-1.87
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1012

Analyze (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)-16-benzyl-13-[(2S)-butan-2-yl]-N-butyl-6,9,12,15,18-pentaoxo-1-thia-5,8,11,14,17-pentazacycloicosane-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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)-16-benzyl-13-[(2S)-butan-2-yl]-N-butyl-6,9,12,15,18-pentaoxo-1-thia-5,8,11,14,17-pentazacycloicosane-4-carboxamide?
The IUPAC name of (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)-16-benzyl-13-[(2S)-butan-2-yl]-N-butyl-6,9,12,15,18-pentaoxo-1-thia-5,8,11,14,17-pentazacycloicosane-4-carboxamide (CID 118720274) is (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)-16-benzyl-13-[(2S)-butan-2-yl]-N-butyl-6,9,12,15,18-pentaoxo-1-thia-5,8,11,14,17-pentazacycloicosane-4-carboxamide.
What is the SMILES notation for (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)-16-benzyl-13-[(2S)-butan-2-yl]-N-butyl-6,9,12,15,18-pentaoxo-1-thia-5,8,11,14,17-pentazacycloicosane-4-carboxamide?
The canonical SMILES for (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)-16-benzyl-13-[(2S)-butan-2-yl]-N-butyl-6,9,12,15,18-pentaoxo-1-thia-5,8,11,14,17-pentazacycloicosane-4-carboxamide is CCCCN(CC(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)C(=O)[C@@H]1CCSCCC(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1.
What is the InChIKey of (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)-16-benzyl-13-[(2S)-butan-2-yl]-N-butyl-6,9,12,15,18-pentaoxo-1-thia-5,8,11,14,17-pentazacycloicosane-4-carboxamide?
The InChIKey is DSODNURHHWNVSF-UNGLXHEOSA-N. The full InChI is InChI=1S/C45H71N11O11S/c1-6-8-18-56(25-38(61)51-31(21-26(3)4)40(62)49-24-36(48)59)45(67)30-16-19-68-20-17-37(60)50-32(22-28-12-10-9-11-13-28)43(65)55-39(27(5)7-2)44(66)52-29(14-15-34(46)57)41(63)54-33(23-35(47)58)42(64)53-30/h9-13,26-27,29-33,39H,6-8,14-25H2,1-5H3,(H2,46,57)(H2,47,58)(H2,48,59)(H,49,62)(H,50,60)(H,51,61)(H,52,66)(H,53,64)(H,54,63)(H,55,65)/t27-,29-,30-,31-,32-,33-,39-/m0/s1.
What are the key properties of (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)-16-benzyl-13-[(2S)-butan-2-yl]-N-butyl-6,9,12,15,18-pentaoxo-1-thia-5,8,11,14,17-pentazacycloicosane-4-carboxamide?
(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)-16-benzyl-13-[(2S)-butan-2-yl]-N-butyl-6,9,12,15,18-pentaoxo-1-thia-5,8,11,14,17-pentazacycloicosane-4-carboxamide has a molecular weight of 974.20 g/mol, XLogP of -1.87, 21 rotatable bonds, 10 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (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)-16-benzyl-13-[(2S)-butan-2-yl]-N-butyl-6,9,12,15,18-pentaoxo-1-thia-5,8,11,14,17-pentazacycloicosane-4-carboxamide is sourced from PubChem (CID 118720274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).