4-[3-[[(2R,5S,8S,14S)-14-(carboxymethyl)-8-[3-(diaminomethylideneamino)propyl]-3,6,9,12,15-pentaoxo-5-propan-2-yl-1,4,7,10,13-pentazacyclopentadec-2-yl]methyl]-1H-indol-7-yl]benzoic acid

C35H43N9O9 — CID 162666906

IUPAC4-[3-[[(2R,5S,8S,14S)-14-(carboxymethyl)-8-[3-(diaminomethylideneamino)propyl]-3,6,9,12,15-pentaoxo-5-propan-2-yl-1,4,7,10,13-pentazacyclopentadec-2-yl]methyl]-1H-indol-7-yl]benzoic acid
SMILESCC(C)[C@@H]1NC(=O)[C@@H](Cc2c[nH]c3c(-c4ccc(C(=O)O)cc4)cccc23)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCN=C(N)N)NC1=O
InChIInChI=1S/C35H43N9O9/c1-17(2)28-33(51)42-23(7-4-12-38-35(36)37)30(48)40-16-26(45)41-25(14-27(46)47)31(49)43-24(32(50)44-28)13-20-15-39-29-21(5-3-6-22(20)29)18-8-10-19(11-9-18)34(52)53/h3,5-6,8-11,15,17,23-25,28,39H,4,7,12-14,16H2,1-2H3,(H,40,48)(H,41,45)(H,42,51)(H,43,49)(H,44,50)(H,46,47)(H,52,53)(H4,36,37,38)/t23-,24+,25-,28-/m0/s1
InChIKeyZJLJEWROVSZOMN-GIBNYFNHSA-N
MW733.78 g/mol
LogP-0.67
Rot. Bonds11

About 4-[3-[[(2R,5S,8S,14S)-14-(carboxymethyl)-8-[3-(diaminomethylideneamino)propyl]-3,6,9,12,15-pentaoxo-5-propan-2-yl-1,4,7,10,13-pentazacyclopentadec-2-yl]methyl]-1H-indol-7-yl]benzoic acid

4-[3-[[(2R,5S,8S,14S)-14-(carboxymethyl)-8-[3-(diaminomethylideneamino)propyl]-3,6,9,12,15-pentaoxo-5-propan-2-yl-1,4,7,10,13-pentazacyclopentadec-2-yl]methyl]-1H-indol-7-yl]benzoic acid (PubChem CID 162666906) has the molecular formula C35H43N9O9 and a molecular weight of 733.78 g/mol. Its IUPAC name is 4-[3-[[(2R,5S,8S,14S)-14-(carboxymethyl)-8-[3-(diaminomethylideneamino)propyl]-3,6,9,12,15-pentaoxo-5-propan-2-yl-1,4,7,10,13-pentazacyclopentadec-2-yl]methyl]-1H-indol-7-yl]benzoic acid.

Molecular Properties

Compound Name4-[3-[[(2R,5S,8S,14S)-14-(carboxymethyl)-8-[3-(diaminomethylideneamino)propyl]-3,6,9,12,15-pentaoxo-5-propan-2-yl-1,4,7,10,13-pentazacyclopentadec-2-yl]methyl]-1H-indol-7-yl]benzoic acid
PubChem CID162666906
Molecular FormulaC35H43N9O9
Molecular Weight733.78 g/mol
Exact Mass733.32
IUPAC Name4-[3-[[(2R,5S,8S,14S)-14-(carboxymethyl)-8-[3-(diaminomethylideneamino)propyl]-3,6,9,12,15-pentaoxo-5-propan-2-yl-1,4,7,10,13-pentazacyclopentadec-2-yl]methyl]-1H-indol-7-yl]benzoic acid
SMILESCC(C)[C@@H]1NC(=O)[C@@H](Cc2c[nH]c3c(-c4ccc(C(=O)O)cc4)cccc23)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCN=C(N)N)NC1=O
InChIInChI=1S/C35H43N9O9/c1-17(2)28-33(51)42-23(7-4-12-38-35(36)37)30(48)40-16-26(45)41-25(14-27(46)47)31(49)43-24(32(50)44-28)13-20-15-39-29-21(5-3-6-22(20)29)18-8-10-19(11-9-18)34(52)53/h3,5-6,8-11,15,17,23-25,28,39H,4,7,12-14,16H2,1-2H3,(H,40,48)(H,41,45)(H,42,51)(H,43,49)(H,44,50)(H,46,47)(H,52,53)(H4,36,37,38)/t23-,24+,25-,28-/m0/s1
InChIKeyZJLJEWROVSZOMN-GIBNYFNHSA-N
XLogP-0.67
TPSA300.29 Ų
H-Bond Donors10
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500733.78
LogP ≤ 5-0.67
H-Bond Donors ≤ 510
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'}

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[[(2R,5S,8S,14S)-14-(carboxymethyl)-8-[3-(diaminomethylideneamino)propyl]-3,6,9,12,15-pentaoxo-5-propan-2-yl-1,4,7,10,13-pentazacyclopentadec-2-yl]methyl]-1H-indol-7-yl]benzoic acid?
The IUPAC name of 4-[3-[[(2R,5S,8S,14S)-14-(carboxymethyl)-8-[3-(diaminomethylideneamino)propyl]-3,6,9,12,15-pentaoxo-5-propan-2-yl-1,4,7,10,13-pentazacyclopentadec-2-yl]methyl]-1H-indol-7-yl]benzoic acid (CID 162666906) is 4-[3-[[(2R,5S,8S,14S)-14-(carboxymethyl)-8-[3-(diaminomethylideneamino)propyl]-3,6,9,12,15-pentaoxo-5-propan-2-yl-1,4,7,10,13-pentazacyclopentadec-2-yl]methyl]-1H-indol-7-yl]benzoic acid.
What is the SMILES notation for 4-[3-[[(2R,5S,8S,14S)-14-(carboxymethyl)-8-[3-(diaminomethylideneamino)propyl]-3,6,9,12,15-pentaoxo-5-propan-2-yl-1,4,7,10,13-pentazacyclopentadec-2-yl]methyl]-1H-indol-7-yl]benzoic acid?
The canonical SMILES for 4-[3-[[(2R,5S,8S,14S)-14-(carboxymethyl)-8-[3-(diaminomethylideneamino)propyl]-3,6,9,12,15-pentaoxo-5-propan-2-yl-1,4,7,10,13-pentazacyclopentadec-2-yl]methyl]-1H-indol-7-yl]benzoic acid is CC(C)[C@@H]1NC(=O)[C@@H](Cc2c[nH]c3c(-c4ccc(C(=O)O)cc4)cccc23)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCN=C(N)N)NC1=O.
What is the InChIKey of 4-[3-[[(2R,5S,8S,14S)-14-(carboxymethyl)-8-[3-(diaminomethylideneamino)propyl]-3,6,9,12,15-pentaoxo-5-propan-2-yl-1,4,7,10,13-pentazacyclopentadec-2-yl]methyl]-1H-indol-7-yl]benzoic acid?
The InChIKey is ZJLJEWROVSZOMN-GIBNYFNHSA-N. The full InChI is InChI=1S/C35H43N9O9/c1-17(2)28-33(51)42-23(7-4-12-38-35(36)37)30(48)40-16-26(45)41-25(14-27(46)47)31(49)43-24(32(50)44-28)13-20-15-39-29-21(5-3-6-22(20)29)18-8-10-19(11-9-18)34(52)53/h3,5-6,8-11,15,17,23-25,28,39H,4,7,12-14,16H2,1-2H3,(H,40,48)(H,41,45)(H,42,51)(H,43,49)(H,44,50)(H,46,47)(H,52,53)(H4,36,37,38)/t23-,24+,25-,28-/m0/s1.
What are the key properties of 4-[3-[[(2R,5S,8S,14S)-14-(carboxymethyl)-8-[3-(diaminomethylideneamino)propyl]-3,6,9,12,15-pentaoxo-5-propan-2-yl-1,4,7,10,13-pentazacyclopentadec-2-yl]methyl]-1H-indol-7-yl]benzoic acid?
4-[3-[[(2R,5S,8S,14S)-14-(carboxymethyl)-8-[3-(diaminomethylideneamino)propyl]-3,6,9,12,15-pentaoxo-5-propan-2-yl-1,4,7,10,13-pentazacyclopentadec-2-yl]methyl]-1H-indol-7-yl]benzoic acid has a molecular weight of 733.78 g/mol, XLogP of -0.67, 11 rotatable bonds, 10 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[[(2R,5S,8S,14S)-14-(carboxymethyl)-8-[3-(diaminomethylideneamino)propyl]-3,6,9,12,15-pentaoxo-5-propan-2-yl-1,4,7,10,13-pentazacyclopentadec-2-yl]methyl]-1H-indol-7-yl]benzoic acid is sourced from PubChem (CID 162666906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).