(2S)-3-[[4-[4-(1H-benzimidazol-2-ylamino)piperidin-1-yl]benzoyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid

C30H32N6O5 — CID 66672073

IUPAC(2S)-3-[[4-[4-(1H-benzimidazol-2-ylamino)piperidin-1-yl]benzoyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid
SMILESO=C(N[C@@H](CNC(=O)c1ccc(N2CCC(Nc3nc4ccccc4[nH]3)CC2)cc1)C(=O)O)OCc1ccccc1
InChIInChI=1S/C30H32N6O5/c37-27(31-18-26(28(38)39)35-30(40)41-19-20-6-2-1-3-7-20)21-10-12-23(13-11-21)36-16-14-22(15-17-36)32-29-33-24-8-4-5-9-25(24)34-29/h1-13,22,26H,14-19H2,(H,31,37)(H,35,40)(H,38,39)(H2,32,33,34)/t26-/m0/s1
InChIKeyWOSSOCSOWSEUMS-SANMLTNESA-N
MW556.62 g/mol
LogP3.75
Rot. Bonds10

About (2S)-3-[[4-[4-(1H-benzimidazol-2-ylamino)piperidin-1-yl]benzoyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid

(2S)-3-[[4-[4-(1H-benzimidazol-2-ylamino)piperidin-1-yl]benzoyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid (PubChem CID 66672073) has the molecular formula C30H32N6O5 and a molecular weight of 556.62 g/mol. Its IUPAC name is (2S)-3-[[4-[4-(1H-benzimidazol-2-ylamino)piperidin-1-yl]benzoyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid.

Molecular Properties

Compound Name(2S)-3-[[4-[4-(1H-benzimidazol-2-ylamino)piperidin-1-yl]benzoyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid
PubChem CID66672073
Molecular FormulaC30H32N6O5
Molecular Weight556.62 g/mol
Exact Mass556.24
IUPAC Name(2S)-3-[[4-[4-(1H-benzimidazol-2-ylamino)piperidin-1-yl]benzoyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid
SMILESO=C(N[C@@H](CNC(=O)c1ccc(N2CCC(Nc3nc4ccccc4[nH]3)CC2)cc1)C(=O)O)OCc1ccccc1
InChIInChI=1S/C30H32N6O5/c37-27(31-18-26(28(38)39)35-30(40)41-19-20-6-2-1-3-7-20)21-10-12-23(13-11-21)36-16-14-22(15-17-36)32-29-33-24-8-4-5-9-25(24)34-29/h1-13,22,26H,14-19H2,(H,31,37)(H,35,40)(H,38,39)(H2,32,33,34)/t26-/m0/s1
InChIKeyWOSSOCSOWSEUMS-SANMLTNESA-N
XLogP3.75
TPSA148.68 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.62
LogP ≤ 53.75
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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Related Compounds

tert-butyl (2S)-2-(phenylmethoxycarbonylamino)-3-[[4-[4-(pyrimidin-2-ylamino)piperidin-1-yl]benzoyl]amino]propanoate
CID 91410448
3-[[4-[[1H-benzimidazol-2-ylmethyl(cyclohexylcarbamothioyl)amino]methyl]benzoyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid
CID 59948287
3-[[4-[[acetyl(1H-benzimidazol-2-ylmethyl)amino]methyl]benzoyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid
CID 59948320
3-[[4-[[1-(1H-benzimidazol-2-yl)ethyl-(3-cyclopentylpropanoyl)amino]methyl]benzoyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid
CID 59948233
[benzenesulfonyl(tert-butyl)amino] 3-[[4-[4-(1H-benzimidazol-2-ylamino)piperidin-1-yl]benzoyl]amino]propanoate
CID 87099857
3-[[1-[3-(1H-imidazol-2-ylamino)phenyl]piperidine-4-carbonyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid
CID 10300937
3-[[2-[4-[3-(1H-benzimidazol-2-ylamino)propyl]-3-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid
CID 22993657
N-(1H-benzimidazol-2-ylmethyl)-4-(4-methoxypiperidin-1-yl)benzamide
CID 91813649
benzyl (2R)-3-(1H-benzimidazol-2-yl)-2-(phenylmethoxycarbonylamino)propanoate
CID 10670243
2-(phenylmethoxycarbonylamino)-2-(1-phenylpiperidin-4-yl)acetic acid
CID 155209815
(2S)-3-(carbamoylamino)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 89488315
(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

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[[4-[4-(1H-benzimidazol-2-ylamino)piperidin-1-yl]benzoyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid?
The IUPAC name of (2S)-3-[[4-[4-(1H-benzimidazol-2-ylamino)piperidin-1-yl]benzoyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid (CID 66672073) is (2S)-3-[[4-[4-(1H-benzimidazol-2-ylamino)piperidin-1-yl]benzoyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid.
What is the SMILES notation for (2S)-3-[[4-[4-(1H-benzimidazol-2-ylamino)piperidin-1-yl]benzoyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid?
The canonical SMILES for (2S)-3-[[4-[4-(1H-benzimidazol-2-ylamino)piperidin-1-yl]benzoyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid is O=C(N[C@@H](CNC(=O)c1ccc(N2CCC(Nc3nc4ccccc4[nH]3)CC2)cc1)C(=O)O)OCc1ccccc1.
What is the InChIKey of (2S)-3-[[4-[4-(1H-benzimidazol-2-ylamino)piperidin-1-yl]benzoyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid?
The InChIKey is WOSSOCSOWSEUMS-SANMLTNESA-N. The full InChI is InChI=1S/C30H32N6O5/c37-27(31-18-26(28(38)39)35-30(40)41-19-20-6-2-1-3-7-20)21-10-12-23(13-11-21)36-16-14-22(15-17-36)32-29-33-24-8-4-5-9-25(24)34-29/h1-13,22,26H,14-19H2,(H,31,37)(H,35,40)(H,38,39)(H2,32,33,34)/t26-/m0/s1.
What are the key properties of (2S)-3-[[4-[4-(1H-benzimidazol-2-ylamino)piperidin-1-yl]benzoyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid?
(2S)-3-[[4-[4-(1H-benzimidazol-2-ylamino)piperidin-1-yl]benzoyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid has a molecular weight of 556.62 g/mol, XLogP of 3.75, 10 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[[4-[4-(1H-benzimidazol-2-ylamino)piperidin-1-yl]benzoyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid is sourced from PubChem (CID 66672073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).