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

C32H42N10O10 — CID 134557619

IUPAC2-[[(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
SMILESCC(=O)NCC(=O)N[C@H]1CCC(=O)NCC[C@@H](C(=O)NCC(=O)O)NC(=O)CNC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2cnc[nH]2)NC1=O
InChIInChI=1S/C32H42N10O10/c1-18(43)35-14-26(45)39-21-7-8-25(44)34-10-9-22(29(49)37-16-28(47)48)40-27(46)15-36-30(50)23(11-19-5-3-2-4-6-19)41-32(52)24(42-31(21)51)12-20-13-33-17-38-20/h2-6,13,17,21-24H,7-12,14-16H2,1H3,(H,33,38)(H,34,44)(H,35,43)(H,36,50)(H,37,49)(H,39,45)(H,40,46)(H,41,52)(H,42,51)(H,47,48)/t21-,22-,23+,24-/m0/s1
InChIKeyNZOCIUQRHYVNRX-XQUALCHDSA-N
MW726.75 g/mol
LogP-4.11
Rot. Bonds10

About 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

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 (PubChem CID 134557619) has the molecular formula C32H42N10O10 and a molecular weight of 726.75 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[[(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
PubChem CID134557619
Molecular FormulaC32H42N10O10
Molecular Weight726.75 g/mol
Exact Mass726.31
IUPAC Name2-[[(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
SMILESCC(=O)NCC(=O)N[C@H]1CCC(=O)NCC[C@@H](C(=O)NCC(=O)O)NC(=O)CNC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2cnc[nH]2)NC1=O
InChIInChI=1S/C32H42N10O10/c1-18(43)35-14-26(45)39-21-7-8-25(44)34-10-9-22(29(49)37-16-28(47)48)40-27(46)15-36-30(50)23(11-19-5-3-2-4-6-19)41-32(52)24(42-31(21)51)12-20-13-33-17-38-20/h2-6,13,17,21-24H,7-12,14-16H2,1H3,(H,33,38)(H,34,44)(H,35,43)(H,36,50)(H,37,49)(H,39,45)(H,40,46)(H,41,52)(H,42,51)(H,47,48)/t21-,22-,23+,24-/m0/s1
InChIKeyNZOCIUQRHYVNRX-XQUALCHDSA-N
XLogP-4.11
TPSA298.78 Ų
H-Bond Donors10
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500726.75
LogP ≤ 5-4.11
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1010

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(=O)NCC(=O)N[C@H]1CCC(=O)NCC[C@@H](C(=O)NCC(=O)O)NC(=O)CNC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2cnc[nH]2)NC1=O.
What is the InChIKey of 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?
The InChIKey is NZOCIUQRHYVNRX-XQUALCHDSA-N. The full InChI is InChI=1S/C32H42N10O10/c1-18(43)35-14-26(45)39-21-7-8-25(44)34-10-9-22(29(49)37-16-28(47)48)40-27(46)15-36-30(50)23(11-19-5-3-2-4-6-19)41-32(52)24(42-31(21)51)12-20-13-33-17-38-20/h2-6,13,17,21-24H,7-12,14-16H2,1H3,(H,33,38)(H,34,44)(H,35,43)(H,36,50)(H,37,49)(H,39,45)(H,40,46)(H,41,52)(H,42,51)(H,47,48)/t21-,22-,23+,24-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 726.75 g/mol, XLogP of -4.11, 10 rotatable bonds, 10 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 134557619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).