(3S,9R,12S,15S)-15-[(2-acetamidoacetyl)amino]-N-(2-amino-2-oxoethyl)-9-benzyl-12-(1H-imidazol-5-ylmethyl)-5,8,11,14,18-pentaoxo-1,4,7,10,13-pentazacyclooctadecane-3-carboxamide

C31H41N11O9 — CID 155248918

IUPAC(3S,9R,12S,15S)-15-[(2-acetamidoacetyl)amino]-N-(2-amino-2-oxoethyl)-9-benzyl-12-(1H-imidazol-5-ylmethyl)-5,8,11,14,18-pentaoxo-1,4,7,10,13-pentazacyclooctadecane-3-carboxamide
SMILESCC(=O)NCC(=O)N[C@H]1CCC(=O)NC[C@@H](C(=O)NCC(N)=O)NC(=O)CNC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2cnc[nH]2)NC1=O
InChIInChI=1S/C31H41N11O9/c1-17(43)34-14-26(46)39-20-7-8-25(45)35-12-23(29(49)36-13-24(32)44)40-27(47)15-37-28(48)21(9-18-5-3-2-4-6-18)41-31(51)22(42-30(20)50)10-19-11-33-16-38-19/h2-6,11,16,20-23H,7-10,12-15H2,1H3,(H2,32,44)(H,33,38)(H,34,43)(H,35,45)(H,36,49)(H,37,48)(H,39,46)(H,40,47)(H,41,51)(H,42,50)/t20-,21+,22-,23-/m0/s1
InChIKeyXJPYEWMNUSHVPL-BJESRGMDSA-N
MW711.74 g/mol
LogP-5.10
Rot. Bonds10

About (3S,9R,12S,15S)-15-[(2-acetamidoacetyl)amino]-N-(2-amino-2-oxoethyl)-9-benzyl-12-(1H-imidazol-5-ylmethyl)-5,8,11,14,18-pentaoxo-1,4,7,10,13-pentazacyclooctadecane-3-carboxamide

(3S,9R,12S,15S)-15-[(2-acetamidoacetyl)amino]-N-(2-amino-2-oxoethyl)-9-benzyl-12-(1H-imidazol-5-ylmethyl)-5,8,11,14,18-pentaoxo-1,4,7,10,13-pentazacyclooctadecane-3-carboxamide (PubChem CID 155248918) has the molecular formula C31H41N11O9 and a molecular weight of 711.74 g/mol. Its IUPAC name is (3S,9R,12S,15S)-15-[(2-acetamidoacetyl)amino]-N-(2-amino-2-oxoethyl)-9-benzyl-12-(1H-imidazol-5-ylmethyl)-5,8,11,14,18-pentaoxo-1,4,7,10,13-pentazacyclooctadecane-3-carboxamide.

Molecular Properties

Compound Name(3S,9R,12S,15S)-15-[(2-acetamidoacetyl)amino]-N-(2-amino-2-oxoethyl)-9-benzyl-12-(1H-imidazol-5-ylmethyl)-5,8,11,14,18-pentaoxo-1,4,7,10,13-pentazacyclooctadecane-3-carboxamide
PubChem CID155248918
Molecular FormulaC31H41N11O9
Molecular Weight711.74 g/mol
Exact Mass711.31
IUPAC Name(3S,9R,12S,15S)-15-[(2-acetamidoacetyl)amino]-N-(2-amino-2-oxoethyl)-9-benzyl-12-(1H-imidazol-5-ylmethyl)-5,8,11,14,18-pentaoxo-1,4,7,10,13-pentazacyclooctadecane-3-carboxamide
SMILESCC(=O)NCC(=O)N[C@H]1CCC(=O)NC[C@@H](C(=O)NCC(N)=O)NC(=O)CNC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2cnc[nH]2)NC1=O
InChIInChI=1S/C31H41N11O9/c1-17(43)34-14-26(46)39-20-7-8-25(45)35-12-23(29(49)36-13-24(32)44)40-27(47)15-37-28(48)21(9-18-5-3-2-4-6-18)41-31(51)22(42-30(20)50)10-19-11-33-16-38-19/h2-6,11,16,20-23H,7-10,12-15H2,1H3,(H2,32,44)(H,33,38)(H,34,43)(H,35,45)(H,36,49)(H,37,48)(H,39,46)(H,40,47)(H,41,51)(H,42,50)/t20-,21+,22-,23-/m0/s1
InChIKeyXJPYEWMNUSHVPL-BJESRGMDSA-N
XLogP-5.10
TPSA304.57 Ų
H-Bond Donors10
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500711.74
LogP ≤ 5-5.10
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1010

Analyze (3S,9R,12S,15S)-15-[(2-acetamidoacetyl)amino]-N-(2-amino-2-oxoethyl)-9-benzyl-12-(1H-imidazol-5-ylmethyl)-5,8,11,14,18-pentaoxo-1,4,7,10,13-pentazacyclooctadecane-3-carboxamide with MolForge

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Related Compounds

2-[[(2S,5R,11S,18S)-18-[(2-acetamidoacetyl)amino]-5-benzyl-2-(1H-imidazol-5-ylmethyl)-3,6,9,15,19-pentaoxo-1,4,7,10,14-pentazacyclononadecane-11-carbonyl]amino]acetic acid
CID 134557619
(2S,5R,11S,18S)-N-(2-amino-2-oxoethyl)-5-benzyl-2-(1H-imidazol-5-ylmethyl)-3,6,9,15,19-pentaoxo-18-[(2-phenylacetyl)amino]-1,4,7,10,14-pentazacyclononadecane-11-carboxamide
CID 135208060
(2S,5R,11S,18S)-18-[(2-acetamidoacetyl)amino]-N-(2-amino-2-oxoethyl)-5-benzyl-2-methyl-3,6,9,15,19-pentaoxo-1,4,7,10,14-pentazacyclononadecane-11-carboxamide
CID 134557697
trans-(2S,11S)-22-[(2-acetamidoacetyl)amino]-2-(3-amino-3-oxopropyl)-5-benzyl-11-methyl-3,6,9,12,19,23-hexaoxo-1,4,7,10,13,18-hexazacyclotricosane-14-carboxylic acid
CID 126763495
2-[[2-[[2-[[(16S,22S)-28-[(2-acetamidoacetyl)amino]-10-(4-aminobutyl)-25-(2-amino-2-oxoethyl)-13,19-bis(3-amino-3-oxopropyl)-16,22-bis(1H-imidazol-5-ylmethyl)-6,9,12,15,18,21,24,27-octaoxo-1,2-dithia-5,8,11,14,17,20,23,26-octazacyclononacosane-4-carbonyl]amino]acetyl]amino]acetyl]amino]acetic acid
CID 177393593
(5R,11S,18S)-18-[(2-acetamidoacetyl)amino]-5-[(4-methylphenyl)methyl]-3,6,9,15,19-pentaoxo-1,4,7,10,14-pentazacyclononadecane-11-carboxamide
CID 134557775
(2S,11S,18S)-18-[[(2S)-2-acetamidohexanoyl]amino]-N-[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-5-benzyl-2-(1H-imidazol-5-ylmethyl)-3,6,9,15,19-pentaoxo-1,4,7,10,14-pentazacyclononadecane-11-carboxamide
CID 135208062
(2S,5R,11S,18S)-18-[(2-acetamidoacetyl)amino]-N-[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-(3-aminopropyl)-5-benzyl-3,6,9,15,19-pentaoxo-1,4,7,10,14-pentazacyclononadecane-11-carboxamide
CID 135208083
22-[(2-acetamidoacetyl)amino]-5-[(4-tert-butylphenyl)methyl]-3,6,9,12,19,23-hexaoxo-1,4,7,10,13,18-hexazacyclotricosane-14-carboxamide
CID 91007678
(2S,5R,8S,14S,22S)-22-[[(2S)-2-acetamido-6-aminohexanoyl]amino]-5-benzyl-8-[3-(diaminomethylideneamino)propyl]-2-(1H-imidazol-5-ylmethyl)-3,6,9,12,17,23-hexaoxo-1,4,7,10,13,18-hexazacyclotricosane-14-carboxamide
CID 137409767
(2S,5R,11S,18S)-18-[(2-acetamidoacetyl)amino]-N-[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-5-benzyl-2-[3-(carbamoylamino)propyl]-3,6,9,15,19-pentaoxo-1,4,7,10,14-pentazacyclononadecane-11-carboxamide
CID 134557715
22-[(2-acetamidoacetyl)amino]-5-[(4-methoxyphenyl)methyl]-3,6,9,12,19,23-hexaoxo-1,4,7,10,13,18-hexazacyclotricosane-14-carboxamide
CID 91555822

Frequently Asked Questions

What is the IUPAC name of (3S,9R,12S,15S)-15-[(2-acetamidoacetyl)amino]-N-(2-amino-2-oxoethyl)-9-benzyl-12-(1H-imidazol-5-ylmethyl)-5,8,11,14,18-pentaoxo-1,4,7,10,13-pentazacyclooctadecane-3-carboxamide?
The IUPAC name of (3S,9R,12S,15S)-15-[(2-acetamidoacetyl)amino]-N-(2-amino-2-oxoethyl)-9-benzyl-12-(1H-imidazol-5-ylmethyl)-5,8,11,14,18-pentaoxo-1,4,7,10,13-pentazacyclooctadecane-3-carboxamide (CID 155248918) is (3S,9R,12S,15S)-15-[(2-acetamidoacetyl)amino]-N-(2-amino-2-oxoethyl)-9-benzyl-12-(1H-imidazol-5-ylmethyl)-5,8,11,14,18-pentaoxo-1,4,7,10,13-pentazacyclooctadecane-3-carboxamide.
What is the SMILES notation for (3S,9R,12S,15S)-15-[(2-acetamidoacetyl)amino]-N-(2-amino-2-oxoethyl)-9-benzyl-12-(1H-imidazol-5-ylmethyl)-5,8,11,14,18-pentaoxo-1,4,7,10,13-pentazacyclooctadecane-3-carboxamide?
The canonical SMILES for (3S,9R,12S,15S)-15-[(2-acetamidoacetyl)amino]-N-(2-amino-2-oxoethyl)-9-benzyl-12-(1H-imidazol-5-ylmethyl)-5,8,11,14,18-pentaoxo-1,4,7,10,13-pentazacyclooctadecane-3-carboxamide is CC(=O)NCC(=O)N[C@H]1CCC(=O)NC[C@@H](C(=O)NCC(N)=O)NC(=O)CNC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2cnc[nH]2)NC1=O.
What is the InChIKey of (3S,9R,12S,15S)-15-[(2-acetamidoacetyl)amino]-N-(2-amino-2-oxoethyl)-9-benzyl-12-(1H-imidazol-5-ylmethyl)-5,8,11,14,18-pentaoxo-1,4,7,10,13-pentazacyclooctadecane-3-carboxamide?
The InChIKey is XJPYEWMNUSHVPL-BJESRGMDSA-N. The full InChI is InChI=1S/C31H41N11O9/c1-17(43)34-14-26(46)39-20-7-8-25(45)35-12-23(29(49)36-13-24(32)44)40-27(47)15-37-28(48)21(9-18-5-3-2-4-6-18)41-31(51)22(42-30(20)50)10-19-11-33-16-38-19/h2-6,11,16,20-23H,7-10,12-15H2,1H3,(H2,32,44)(H,33,38)(H,34,43)(H,35,45)(H,36,49)(H,37,48)(H,39,46)(H,40,47)(H,41,51)(H,42,50)/t20-,21+,22-,23-/m0/s1.
What are the key properties of (3S,9R,12S,15S)-15-[(2-acetamidoacetyl)amino]-N-(2-amino-2-oxoethyl)-9-benzyl-12-(1H-imidazol-5-ylmethyl)-5,8,11,14,18-pentaoxo-1,4,7,10,13-pentazacyclooctadecane-3-carboxamide?
(3S,9R,12S,15S)-15-[(2-acetamidoacetyl)amino]-N-(2-amino-2-oxoethyl)-9-benzyl-12-(1H-imidazol-5-ylmethyl)-5,8,11,14,18-pentaoxo-1,4,7,10,13-pentazacyclooctadecane-3-carboxamide has a molecular weight of 711.74 g/mol, XLogP of -5.10, 10 rotatable bonds, 10 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,9R,12S,15S)-15-[(2-acetamidoacetyl)amino]-N-(2-amino-2-oxoethyl)-9-benzyl-12-(1H-imidazol-5-ylmethyl)-5,8,11,14,18-pentaoxo-1,4,7,10,13-pentazacyclooctadecane-3-carboxamide is sourced from PubChem (CID 155248918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).