2-[(2S,5R,8S,14S)-5-benzyl-14-[3-(diaminomethylideneamino)propyl]-8-(2-methylpropyl)-3,6,9,12,15,18-hexaoxo-1,4,7,10,13,16-hexazacyclooctadec-2-yl]acetic acid

C29H43N9O8 — CID 15409414

IUPAC2-[(2S,5R,8S,14S)-5-benzyl-14-[3-(diaminomethylideneamino)propyl]-8-(2-methylpropyl)-3,6,9,12,15,18-hexaoxo-1,4,7,10,13,16-hexazacyclooctadec-2-yl]acetic acid
SMILESCC(C)C[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCN=C(N)N)NC(=O)CNC1=O
InChIInChI=1S/C29H43N9O8/c1-16(2)11-19-26(44)34-14-22(39)35-18(9-6-10-32-29(30)31)25(43)33-15-23(40)36-21(13-24(41)42)28(46)38-20(27(45)37-19)12-17-7-4-3-5-8-17/h3-5,7-8,16,18-21H,6,9-15H2,1-2H3,(H,33,43)(H,34,44)(H,35,39)(H,36,40)(H,37,45)(H,38,46)(H,41,42)(H4,30,31,32)/t18-,19-,20+,21-/m0/s1
InChIKeyVRTNUMBPIBDYLD-BURNTYAHSA-N
MW645.72 g/mol
LogP-3.01
Rot. Bonds10

About 2-[(2S,5R,8S,14S)-5-benzyl-14-[3-(diaminomethylideneamino)propyl]-8-(2-methylpropyl)-3,6,9,12,15,18-hexaoxo-1,4,7,10,13,16-hexazacyclooctadec-2-yl]acetic acid

2-[(2S,5R,8S,14S)-5-benzyl-14-[3-(diaminomethylideneamino)propyl]-8-(2-methylpropyl)-3,6,9,12,15,18-hexaoxo-1,4,7,10,13,16-hexazacyclooctadec-2-yl]acetic acid (PubChem CID 15409414) has the molecular formula C29H43N9O8 and a molecular weight of 645.72 g/mol. Its IUPAC name is 2-[(2S,5R,8S,14S)-5-benzyl-14-[3-(diaminomethylideneamino)propyl]-8-(2-methylpropyl)-3,6,9,12,15,18-hexaoxo-1,4,7,10,13,16-hexazacyclooctadec-2-yl]acetic acid.

Molecular Properties

Compound Name2-[(2S,5R,8S,14S)-5-benzyl-14-[3-(diaminomethylideneamino)propyl]-8-(2-methylpropyl)-3,6,9,12,15,18-hexaoxo-1,4,7,10,13,16-hexazacyclooctadec-2-yl]acetic acid
PubChem CID15409414
Molecular FormulaC29H43N9O8
Molecular Weight645.72 g/mol
Exact Mass645.32
IUPAC Name2-[(2S,5R,8S,14S)-5-benzyl-14-[3-(diaminomethylideneamino)propyl]-8-(2-methylpropyl)-3,6,9,12,15,18-hexaoxo-1,4,7,10,13,16-hexazacyclooctadec-2-yl]acetic acid
SMILESCC(C)C[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCN=C(N)N)NC(=O)CNC1=O
InChIInChI=1S/C29H43N9O8/c1-16(2)11-19-26(44)34-14-22(39)35-18(9-6-10-32-29(30)31)25(43)33-15-23(40)36-21(13-24(41)42)28(46)38-20(27(45)37-19)12-17-7-4-3-5-8-17/h3-5,7-8,16,18-21H,6,9-15H2,1-2H3,(H,33,43)(H,34,44)(H,35,39)(H,36,40)(H,37,45)(H,38,46)(H,41,42)(H4,30,31,32)/t18-,19-,20+,21-/m0/s1
InChIKeyVRTNUMBPIBDYLD-BURNTYAHSA-N
XLogP-3.01
TPSA276.30 Ų
H-Bond Donors9
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500645.72
LogP ≤ 5-3.01
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 2-[(2S,5R,8S,14S)-5-benzyl-14-[3-(diaminomethylideneamino)propyl]-8-(2-methylpropyl)-3,6,9,12,15,18-hexaoxo-1,4,7,10,13,16-hexazacyclooctadec-2-yl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(2S,5R,8S,14S)-5-benzyl-14-[3-(diaminomethylideneamino)propyl]-8-(2-methylpropyl)-3,6,9,12,15,18-hexaoxo-1,4,7,10,13,16-hexazacyclooctadec-2-yl]acetic acid?
The IUPAC name of 2-[(2S,5R,8S,14S)-5-benzyl-14-[3-(diaminomethylideneamino)propyl]-8-(2-methylpropyl)-3,6,9,12,15,18-hexaoxo-1,4,7,10,13,16-hexazacyclooctadec-2-yl]acetic acid (CID 15409414) is 2-[(2S,5R,8S,14S)-5-benzyl-14-[3-(diaminomethylideneamino)propyl]-8-(2-methylpropyl)-3,6,9,12,15,18-hexaoxo-1,4,7,10,13,16-hexazacyclooctadec-2-yl]acetic acid.
What is the SMILES notation for 2-[(2S,5R,8S,14S)-5-benzyl-14-[3-(diaminomethylideneamino)propyl]-8-(2-methylpropyl)-3,6,9,12,15,18-hexaoxo-1,4,7,10,13,16-hexazacyclooctadec-2-yl]acetic acid?
The canonical SMILES for 2-[(2S,5R,8S,14S)-5-benzyl-14-[3-(diaminomethylideneamino)propyl]-8-(2-methylpropyl)-3,6,9,12,15,18-hexaoxo-1,4,7,10,13,16-hexazacyclooctadec-2-yl]acetic acid is CC(C)C[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCN=C(N)N)NC(=O)CNC1=O.
What is the InChIKey of 2-[(2S,5R,8S,14S)-5-benzyl-14-[3-(diaminomethylideneamino)propyl]-8-(2-methylpropyl)-3,6,9,12,15,18-hexaoxo-1,4,7,10,13,16-hexazacyclooctadec-2-yl]acetic acid?
The InChIKey is VRTNUMBPIBDYLD-BURNTYAHSA-N. The full InChI is InChI=1S/C29H43N9O8/c1-16(2)11-19-26(44)34-14-22(39)35-18(9-6-10-32-29(30)31)25(43)33-15-23(40)36-21(13-24(41)42)28(46)38-20(27(45)37-19)12-17-7-4-3-5-8-17/h3-5,7-8,16,18-21H,6,9-15H2,1-2H3,(H,33,43)(H,34,44)(H,35,39)(H,36,40)(H,37,45)(H,38,46)(H,41,42)(H4,30,31,32)/t18-,19-,20+,21-/m0/s1.
What are the key properties of 2-[(2S,5R,8S,14S)-5-benzyl-14-[3-(diaminomethylideneamino)propyl]-8-(2-methylpropyl)-3,6,9,12,15,18-hexaoxo-1,4,7,10,13,16-hexazacyclooctadec-2-yl]acetic acid?
2-[(2S,5R,8S,14S)-5-benzyl-14-[3-(diaminomethylideneamino)propyl]-8-(2-methylpropyl)-3,6,9,12,15,18-hexaoxo-1,4,7,10,13,16-hexazacyclooctadec-2-yl]acetic acid has a molecular weight of 645.72 g/mol, XLogP of -3.01, 10 rotatable bonds, 9 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,5R,8S,14S)-5-benzyl-14-[3-(diaminomethylideneamino)propyl]-8-(2-methylpropyl)-3,6,9,12,15,18-hexaoxo-1,4,7,10,13,16-hexazacyclooctadec-2-yl]acetic acid is sourced from PubChem (CID 15409414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).