(2S)-2-[[2-[[(2S)-2-[[2-[[5-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-hydroxybenzoyl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoic acid

C37H37N9O7 — CID 135610983

IUPAC(2S)-2-[[2-[[(2S)-2-[[2-[[5-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-hydroxybenzoyl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
SMILESCc1cc2nc(-c3ccc(O)c(C(=O)NCC(=O)N[C@@H](Cc4c[nH]c5ccccc45)C(=O)NCC(=O)N[C@@H](Cc4cnc[nH]4)C(=O)O)c3)[nH]c2cc1C
InChIInChI=1S/C37H37N9O7/c1-19-9-27-28(10-20(19)2)46-34(45-27)21-7-8-31(47)25(11-21)35(50)40-16-32(48)43-29(12-22-14-39-26-6-4-3-5-24(22)26)36(51)41-17-33(49)44-30(37(52)53)13-23-15-38-18-42-23/h3-11,14-15,18,29-30,39,47H,12-13,16-17H2,1-2H3,(H,38,42)(H,40,50)(H,41,51)(H,43,48)(H,44,49)(H,45,46)(H,52,53)/t29-,30-/m0/s1
InChIKeyYBWUANNVXMYNLG-KYJUHHDHSA-N
MW719.76 g/mol
LogP2.14
Rot. Bonds14

About (2S)-2-[[2-[[(2S)-2-[[2-[[5-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-hydroxybenzoyl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoic acid

(2S)-2-[[2-[[(2S)-2-[[2-[[5-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-hydroxybenzoyl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoic acid (PubChem CID 135610983) has the molecular formula C37H37N9O7 and a molecular weight of 719.76 g/mol. Its IUPAC name is (2S)-2-[[2-[[(2S)-2-[[2-[[5-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-hydroxybenzoyl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2-[[(2S)-2-[[2-[[5-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-hydroxybenzoyl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
PubChem CID135610983
Molecular FormulaC37H37N9O7
Molecular Weight719.76 g/mol
Exact Mass719.28
IUPAC Name(2S)-2-[[2-[[(2S)-2-[[2-[[5-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-hydroxybenzoyl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
SMILESCc1cc2nc(-c3ccc(O)c(C(=O)NCC(=O)N[C@@H](Cc4c[nH]c5ccccc45)C(=O)NCC(=O)N[C@@H](Cc4cnc[nH]4)C(=O)O)c3)[nH]c2cc1C
InChIInChI=1S/C37H37N9O7/c1-19-9-27-28(10-20(19)2)46-34(45-27)21-7-8-31(47)25(11-21)35(50)40-16-32(48)43-29(12-22-14-39-26-6-4-3-5-24(22)26)36(51)41-17-33(49)44-30(37(52)53)13-23-15-38-18-42-23/h3-11,14-15,18,29-30,39,47H,12-13,16-17H2,1-2H3,(H,38,42)(H,40,50)(H,41,51)(H,43,48)(H,44,49)(H,45,46)(H,52,53)/t29-,30-/m0/s1
InChIKeyYBWUANNVXMYNLG-KYJUHHDHSA-N
XLogP2.14
TPSA247.08 Ų
H-Bond Donors9
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500719.76
LogP ≤ 52.14
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 108

Analyze (2S)-2-[[2-[[(2S)-2-[[2-[[5-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-hydroxybenzoyl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[[(2S)-2-[[2-[[5-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-hydroxybenzoyl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoic acid?
The IUPAC name of (2S)-2-[[2-[[(2S)-2-[[2-[[5-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-hydroxybenzoyl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoic acid (CID 135610983) is (2S)-2-[[2-[[(2S)-2-[[2-[[5-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-hydroxybenzoyl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoic acid.
What is the SMILES notation for (2S)-2-[[2-[[(2S)-2-[[2-[[5-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-hydroxybenzoyl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoic acid?
The canonical SMILES for (2S)-2-[[2-[[(2S)-2-[[2-[[5-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-hydroxybenzoyl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoic acid is Cc1cc2nc(-c3ccc(O)c(C(=O)NCC(=O)N[C@@H](Cc4c[nH]c5ccccc45)C(=O)NCC(=O)N[C@@H](Cc4cnc[nH]4)C(=O)O)c3)[nH]c2cc1C.
What is the InChIKey of (2S)-2-[[2-[[(2S)-2-[[2-[[5-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-hydroxybenzoyl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoic acid?
The InChIKey is YBWUANNVXMYNLG-KYJUHHDHSA-N. The full InChI is InChI=1S/C37H37N9O7/c1-19-9-27-28(10-20(19)2)46-34(45-27)21-7-8-31(47)25(11-21)35(50)40-16-32(48)43-29(12-22-14-39-26-6-4-3-5-24(22)26)36(51)41-17-33(49)44-30(37(52)53)13-23-15-38-18-42-23/h3-11,14-15,18,29-30,39,47H,12-13,16-17H2,1-2H3,(H,38,42)(H,40,50)(H,41,51)(H,43,48)(H,44,49)(H,45,46)(H,52,53)/t29-,30-/m0/s1.
What are the key properties of (2S)-2-[[2-[[(2S)-2-[[2-[[5-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-hydroxybenzoyl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoic acid?
(2S)-2-[[2-[[(2S)-2-[[2-[[5-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-hydroxybenzoyl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoic acid has a molecular weight of 719.76 g/mol, XLogP of 2.14, 14 rotatable bonds, 9 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-[[(2S)-2-[[2-[[5-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-hydroxybenzoyl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoic acid is sourced from PubChem (CID 135610983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).