3-[[2-[5-[3-(1H-benzimidazol-2-ylamino)propyl]-4-hydroxy-2-oxo-1H-imidazol-3-yl]acetyl]amino]-2-(phenylmethoxycarbonylamino)propanoate

C26H28N7O7- — CID 91931231

IUPAC3-[[2-[5-[3-(1H-benzimidazol-2-ylamino)propyl]-4-hydroxy-2-oxo-1H-imidazol-3-yl]acetyl]amino]-2-(phenylmethoxycarbonylamino)propanoate
SMILESO=C(Cn1c(O)c(CCCNc2nc3ccccc3[nH]2)[nH]c1=O)NCC(NC(=O)OCc1ccccc1)C(=O)[O-]
InChIInChI=1S/C26H29N7O7/c34-21(28-13-20(23(36)37)32-26(39)40-15-16-7-2-1-3-8-16)14-33-22(35)19(31-25(33)38)11-6-12-27-24-29-17-9-4-5-10-18(17)30-24/h1-5,7-10,20,35H,6,11-15H2,(H,28,34)(H,31,38)(H,32,39)(H,36,37)(H2,27,29,30)/p-1
InChIKeyFOAUJULKLPCXDL-UHFFFAOYSA-M
MW550.55 g/mol
LogP-0.04
Rot. Bonds13

About 3-[[2-[5-[3-(1H-benzimidazol-2-ylamino)propyl]-4-hydroxy-2-oxo-1H-imidazol-3-yl]acetyl]amino]-2-(phenylmethoxycarbonylamino)propanoate

3-[[2-[5-[3-(1H-benzimidazol-2-ylamino)propyl]-4-hydroxy-2-oxo-1H-imidazol-3-yl]acetyl]amino]-2-(phenylmethoxycarbonylamino)propanoate (PubChem CID 91931231) has the molecular formula C26H28N7O7- and a molecular weight of 550.55 g/mol. Its IUPAC name is 3-[[2-[5-[3-(1H-benzimidazol-2-ylamino)propyl]-4-hydroxy-2-oxo-1H-imidazol-3-yl]acetyl]amino]-2-(phenylmethoxycarbonylamino)propanoate.

Molecular Properties

Compound Name3-[[2-[5-[3-(1H-benzimidazol-2-ylamino)propyl]-4-hydroxy-2-oxo-1H-imidazol-3-yl]acetyl]amino]-2-(phenylmethoxycarbonylamino)propanoate
PubChem CID91931231
Molecular FormulaC26H28N7O7-
Molecular Weight550.55 g/mol
Exact Mass550.21
IUPAC Name3-[[2-[5-[3-(1H-benzimidazol-2-ylamino)propyl]-4-hydroxy-2-oxo-1H-imidazol-3-yl]acetyl]amino]-2-(phenylmethoxycarbonylamino)propanoate
SMILESO=C(Cn1c(O)c(CCCNc2nc3ccccc3[nH]2)[nH]c1=O)NCC(NC(=O)OCc1ccccc1)C(=O)[O-]
InChIInChI=1S/C26H29N7O7/c34-21(28-13-20(23(36)37)32-26(39)40-15-16-7-2-1-3-8-16)14-33-22(35)19(31-25(33)38)11-6-12-27-24-29-17-9-4-5-10-18(17)30-24/h1-5,7-10,20,35H,6,11-15H2,(H,28,34)(H,31,38)(H,32,39)(H,36,37)(H2,27,29,30)/p-1
InChIKeyFOAUJULKLPCXDL-UHFFFAOYSA-M
XLogP-0.04
TPSA206.29 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.55
LogP ≤ 5-0.04
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

3-[[2-[4-[3-(1H-benzimidazol-2-ylamino)propyl]-3-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid
CID 22993657
(2S)-3-[acetyl-[5-[3-(5H-[1,3]dioxolo[4,5-f]benzimidazol-6-ylamino)propyl]-4-hydroxy-2-oxo-1H-imidazol-3-yl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid
CID 91206137
benzyl (2R)-3-(1H-benzimidazol-2-yl)-2-(phenylmethoxycarbonylamino)propanoate
CID 10670243
(2S)-3-[8-[3-(1H-benzimidazol-2-ylamino)propanoyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]-2-(phenylmethoxycarbonylamino)propanoic acid
CID 70024075
methyl (2S)-3-[8-[3-(1H-benzimidazol-2-ylamino)propanoyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]-2-(phenylmethoxycarbonylamino)propanoate
CID 70024061
(2S)-3-[[4-[4-(1H-benzimidazol-2-ylamino)piperidin-1-yl]benzoyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid
CID 66672073
benzyl N-[2-[2-(1H-benzimidazol-2-yl)ethylamino]-2-oxoethyl]carbamate
CID 2065366
(2S)-4-phenyl-2-(phenylmethoxycarbonylamino)butanoate
CID 7010615
(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate
CID 6920101
benzyl 4-[1-[4-[(1H-benzimidazol-2-ylamino)methyl]phenyl]-4-methyl-2,5-dioxoimidazolidin-1-ium-1-yl]-2-(phenylmethoxycarbonylamino)butanoate
CID 70024337
benzyl N-[6-(1H-benzimidazol-2-ylmethylamino)hexyl]carbamate
CID 20577728
2-[5-[3-(1H-benzimidazol-2-ylamino)prop-1-enyl]-4-hydroxy-2-oxo-1H-imidazol-3-yl]acetic acid
CID 90837882

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[5-[3-(1H-benzimidazol-2-ylamino)propyl]-4-hydroxy-2-oxo-1H-imidazol-3-yl]acetyl]amino]-2-(phenylmethoxycarbonylamino)propanoate?
The IUPAC name of 3-[[2-[5-[3-(1H-benzimidazol-2-ylamino)propyl]-4-hydroxy-2-oxo-1H-imidazol-3-yl]acetyl]amino]-2-(phenylmethoxycarbonylamino)propanoate (CID 91931231) is 3-[[2-[5-[3-(1H-benzimidazol-2-ylamino)propyl]-4-hydroxy-2-oxo-1H-imidazol-3-yl]acetyl]amino]-2-(phenylmethoxycarbonylamino)propanoate.
What is the SMILES notation for 3-[[2-[5-[3-(1H-benzimidazol-2-ylamino)propyl]-4-hydroxy-2-oxo-1H-imidazol-3-yl]acetyl]amino]-2-(phenylmethoxycarbonylamino)propanoate?
The canonical SMILES for 3-[[2-[5-[3-(1H-benzimidazol-2-ylamino)propyl]-4-hydroxy-2-oxo-1H-imidazol-3-yl]acetyl]amino]-2-(phenylmethoxycarbonylamino)propanoate is O=C(Cn1c(O)c(CCCNc2nc3ccccc3[nH]2)[nH]c1=O)NCC(NC(=O)OCc1ccccc1)C(=O)[O-].
What is the InChIKey of 3-[[2-[5-[3-(1H-benzimidazol-2-ylamino)propyl]-4-hydroxy-2-oxo-1H-imidazol-3-yl]acetyl]amino]-2-(phenylmethoxycarbonylamino)propanoate?
The InChIKey is FOAUJULKLPCXDL-UHFFFAOYSA-M. The full InChI is InChI=1S/C26H29N7O7/c34-21(28-13-20(23(36)37)32-26(39)40-15-16-7-2-1-3-8-16)14-33-22(35)19(31-25(33)38)11-6-12-27-24-29-17-9-4-5-10-18(17)30-24/h1-5,7-10,20,35H,6,11-15H2,(H,28,34)(H,31,38)(H,32,39)(H,36,37)(H2,27,29,30)/p-1.
What are the key properties of 3-[[2-[5-[3-(1H-benzimidazol-2-ylamino)propyl]-4-hydroxy-2-oxo-1H-imidazol-3-yl]acetyl]amino]-2-(phenylmethoxycarbonylamino)propanoate?
3-[[2-[5-[3-(1H-benzimidazol-2-ylamino)propyl]-4-hydroxy-2-oxo-1H-imidazol-3-yl]acetyl]amino]-2-(phenylmethoxycarbonylamino)propanoate has a molecular weight of 550.55 g/mol, XLogP of -0.04, 13 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[5-[3-(1H-benzimidazol-2-ylamino)propyl]-4-hydroxy-2-oxo-1H-imidazol-3-yl]acetyl]amino]-2-(phenylmethoxycarbonylamino)propanoate is sourced from PubChem (CID 91931231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).