2-[(3S,6S,9S,12S,15S)-15-(2-amino-2-oxoethyl)-19-benzyl-3-(carboxymethyl)-9,12-bis(hydroxymethyl)-4,7,10,13,14,20-hexaoxo-1,2,5,8,11,16-hexazacycloicos-6-yl]acetic acid

C29H39N7O13 — CID 121369980

IUPAC2-[(3S,6S,9S,12S,15S)-15-(2-amino-2-oxoethyl)-19-benzyl-3-(carboxymethyl)-9,12-bis(hydroxymethyl)-4,7,10,13,14,20-hexaoxo-1,2,5,8,11,16-hexazacycloicos-6-yl]acetic acid
SMILESNC(=O)C[C@@H]1NCCC(Cc2ccccc2)C(=O)NN[C@@H](CC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)C1=O
InChIInChI=1S/C29H39N7O13/c30-21(39)9-16-24(44)25(45)19(12-37)33-29(49)20(13-38)34-27(47)17(10-22(40)41)32-28(48)18(11-23(42)43)35-36-26(46)15(6-7-31-16)8-14-4-2-1-3-5-14/h1-5,15-20,31,35,37-38H,6-13H2,(H2,30,39)(H,32,48)(H,33,49)(H,34,47)(H,36,46)(H,40,41)(H,42,43)/t15?,16-,17-,18-,19-,20-/m0/s1
InChIKeyXPPIUPWFVIEQDA-BJJJHMPVSA-N
MW693.67 g/mol
LogP-5.40
Rot. Bonds10

About 2-[(3S,6S,9S,12S,15S)-15-(2-amino-2-oxoethyl)-19-benzyl-3-(carboxymethyl)-9,12-bis(hydroxymethyl)-4,7,10,13,14,20-hexaoxo-1,2,5,8,11,16-hexazacycloicos-6-yl]acetic acid

2-[(3S,6S,9S,12S,15S)-15-(2-amino-2-oxoethyl)-19-benzyl-3-(carboxymethyl)-9,12-bis(hydroxymethyl)-4,7,10,13,14,20-hexaoxo-1,2,5,8,11,16-hexazacycloicos-6-yl]acetic acid (PubChem CID 121369980) has the molecular formula C29H39N7O13 and a molecular weight of 693.67 g/mol. Its IUPAC name is 2-[(3S,6S,9S,12S,15S)-15-(2-amino-2-oxoethyl)-19-benzyl-3-(carboxymethyl)-9,12-bis(hydroxymethyl)-4,7,10,13,14,20-hexaoxo-1,2,5,8,11,16-hexazacycloicos-6-yl]acetic acid.

Molecular Properties

Compound Name2-[(3S,6S,9S,12S,15S)-15-(2-amino-2-oxoethyl)-19-benzyl-3-(carboxymethyl)-9,12-bis(hydroxymethyl)-4,7,10,13,14,20-hexaoxo-1,2,5,8,11,16-hexazacycloicos-6-yl]acetic acid
PubChem CID121369980
Molecular FormulaC29H39N7O13
Molecular Weight693.67 g/mol
Exact Mass693.26
IUPAC Name2-[(3S,6S,9S,12S,15S)-15-(2-amino-2-oxoethyl)-19-benzyl-3-(carboxymethyl)-9,12-bis(hydroxymethyl)-4,7,10,13,14,20-hexaoxo-1,2,5,8,11,16-hexazacycloicos-6-yl]acetic acid
SMILESNC(=O)C[C@@H]1NCCC(Cc2ccccc2)C(=O)NN[C@@H](CC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)C1=O
InChIInChI=1S/C29H39N7O13/c30-21(39)9-16-24(44)25(45)19(12-37)33-29(49)20(13-38)34-27(47)17(10-22(40)41)32-28(48)18(11-23(42)43)35-36-26(46)15(6-7-31-16)8-14-4-2-1-3-5-14/h1-5,15-20,31,35,37-38H,6-13H2,(H2,30,39)(H,32,48)(H,33,49)(H,34,47)(H,36,46)(H,40,41)(H,42,43)/t15?,16-,17-,18-,19-,20-/m0/s1
InChIKeyXPPIUPWFVIEQDA-BJJJHMPVSA-N
XLogP-5.40
TPSA332.75 Ų
H-Bond Donors11
H-Bond Acceptors13
Rotatable Bonds10
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500693.67
LogP ≤ 5-5.40
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze 2-[(3S,6S,9S,12S,15S)-15-(2-amino-2-oxoethyl)-19-benzyl-3-(carboxymethyl)-9,12-bis(hydroxymethyl)-4,7,10,13,14,20-hexaoxo-1,2,5,8,11,16-hexazacycloicos-6-yl]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S,6S,9S,12S,15S)-15-(2-amino-2-oxoethyl)-19-benzyl-3-(carboxymethyl)-9,12-bis(hydroxymethyl)-4,7,10,13,14,20-hexaoxo-1,2,5,8,11,16-hexazacycloicos-6-yl]acetic acid?
The IUPAC name of 2-[(3S,6S,9S,12S,15S)-15-(2-amino-2-oxoethyl)-19-benzyl-3-(carboxymethyl)-9,12-bis(hydroxymethyl)-4,7,10,13,14,20-hexaoxo-1,2,5,8,11,16-hexazacycloicos-6-yl]acetic acid (CID 121369980) is 2-[(3S,6S,9S,12S,15S)-15-(2-amino-2-oxoethyl)-19-benzyl-3-(carboxymethyl)-9,12-bis(hydroxymethyl)-4,7,10,13,14,20-hexaoxo-1,2,5,8,11,16-hexazacycloicos-6-yl]acetic acid.
What is the SMILES notation for 2-[(3S,6S,9S,12S,15S)-15-(2-amino-2-oxoethyl)-19-benzyl-3-(carboxymethyl)-9,12-bis(hydroxymethyl)-4,7,10,13,14,20-hexaoxo-1,2,5,8,11,16-hexazacycloicos-6-yl]acetic acid?
The canonical SMILES for 2-[(3S,6S,9S,12S,15S)-15-(2-amino-2-oxoethyl)-19-benzyl-3-(carboxymethyl)-9,12-bis(hydroxymethyl)-4,7,10,13,14,20-hexaoxo-1,2,5,8,11,16-hexazacycloicos-6-yl]acetic acid is NC(=O)C[C@@H]1NCCC(Cc2ccccc2)C(=O)NN[C@@H](CC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)C1=O.
What is the InChIKey of 2-[(3S,6S,9S,12S,15S)-15-(2-amino-2-oxoethyl)-19-benzyl-3-(carboxymethyl)-9,12-bis(hydroxymethyl)-4,7,10,13,14,20-hexaoxo-1,2,5,8,11,16-hexazacycloicos-6-yl]acetic acid?
The InChIKey is XPPIUPWFVIEQDA-BJJJHMPVSA-N. The full InChI is InChI=1S/C29H39N7O13/c30-21(39)9-16-24(44)25(45)19(12-37)33-29(49)20(13-38)34-27(47)17(10-22(40)41)32-28(48)18(11-23(42)43)35-36-26(46)15(6-7-31-16)8-14-4-2-1-3-5-14/h1-5,15-20,31,35,37-38H,6-13H2,(H2,30,39)(H,32,48)(H,33,49)(H,34,47)(H,36,46)(H,40,41)(H,42,43)/t15?,16-,17-,18-,19-,20-/m0/s1.
What are the key properties of 2-[(3S,6S,9S,12S,15S)-15-(2-amino-2-oxoethyl)-19-benzyl-3-(carboxymethyl)-9,12-bis(hydroxymethyl)-4,7,10,13,14,20-hexaoxo-1,2,5,8,11,16-hexazacycloicos-6-yl]acetic acid?
2-[(3S,6S,9S,12S,15S)-15-(2-amino-2-oxoethyl)-19-benzyl-3-(carboxymethyl)-9,12-bis(hydroxymethyl)-4,7,10,13,14,20-hexaoxo-1,2,5,8,11,16-hexazacycloicos-6-yl]acetic acid has a molecular weight of 693.67 g/mol, XLogP of -5.40, 10 rotatable bonds, 11 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S,6S,9S,12S,15S)-15-(2-amino-2-oxoethyl)-19-benzyl-3-(carboxymethyl)-9,12-bis(hydroxymethyl)-4,7,10,13,14,20-hexaoxo-1,2,5,8,11,16-hexazacycloicos-6-yl]acetic acid is sourced from PubChem (CID 121369980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).