(2S)-2-[3-(1H-benzimidazol-2-yl)propanoylamino]-N-[(2S,3R,4R)-3-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-4-[(4-methoxyphenyl)methylamino]-5-oxo-1-phenylpentan-2-yl]-3,3-dimethylbutanamide

C44H52N6O6 — CID 5327581

IUPAC(2S)-2-[3-(1H-benzimidazol-2-yl)propanoylamino]-N-[(2S,3R,4R)-3-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-4-[(4-methoxyphenyl)methylamino]-5-oxo-1-phenylpentan-2-yl]-3,3-dimethylbutanamide
SMILESCOc1ccc(CN[C@@H](C(=O)N[C@H]2c3ccccc3C[C@H]2O)[C@H](O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)CCc2nc3ccccc3[nH]2)C(C)(C)C)cc1
InChIInChI=1S/C44H52N6O6/c1-44(2,3)41(49-37(52)23-22-36-46-32-16-10-11-17-33(32)47-36)43(55)48-34(24-27-12-6-5-7-13-27)40(53)39(45-26-28-18-20-30(56-4)21-19-28)42(54)50-38-31-15-9-8-14-29(31)25-35(38)51/h5-21,34-35,38-41,45,51,53H,22-26H2,1-4H3,(H,46,47)(H,48,55)(H,49,52)(H,50,54)/t34-,35+,38-,39+,40+,41+/m0/s1
InChIKeyAEJMIBHXONFIJT-SZSCFNLPSA-N
MW760.94 g/mol
LogP4.06
Rot. Bonds16

About (2S)-2-[3-(1H-benzimidazol-2-yl)propanoylamino]-N-[(2S,3R,4R)-3-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-4-[(4-methoxyphenyl)methylamino]-5-oxo-1-phenylpentan-2-yl]-3,3-dimethylbutanamide

(2S)-2-[3-(1H-benzimidazol-2-yl)propanoylamino]-N-[(2S,3R,4R)-3-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-4-[(4-methoxyphenyl)methylamino]-5-oxo-1-phenylpentan-2-yl]-3,3-dimethylbutanamide (PubChem CID 5327581) has the molecular formula C44H52N6O6 and a molecular weight of 760.94 g/mol. Its IUPAC name is (2S)-2-[3-(1H-benzimidazol-2-yl)propanoylamino]-N-[(2S,3R,4R)-3-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-4-[(4-methoxyphenyl)methylamino]-5-oxo-1-phenylpentan-2-yl]-3,3-dimethylbutanamide.

Molecular Properties

Compound Name(2S)-2-[3-(1H-benzimidazol-2-yl)propanoylamino]-N-[(2S,3R,4R)-3-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-4-[(4-methoxyphenyl)methylamino]-5-oxo-1-phenylpentan-2-yl]-3,3-dimethylbutanamide
PubChem CID5327581
Molecular FormulaC44H52N6O6
Molecular Weight760.94 g/mol
Exact Mass760.39
IUPAC Name(2S)-2-[3-(1H-benzimidazol-2-yl)propanoylamino]-N-[(2S,3R,4R)-3-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-4-[(4-methoxyphenyl)methylamino]-5-oxo-1-phenylpentan-2-yl]-3,3-dimethylbutanamide
SMILESCOc1ccc(CN[C@@H](C(=O)N[C@H]2c3ccccc3C[C@H]2O)[C@H](O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)CCc2nc3ccccc3[nH]2)C(C)(C)C)cc1
InChIInChI=1S/C44H52N6O6/c1-44(2,3)41(49-37(52)23-22-36-46-32-16-10-11-17-33(32)47-36)43(55)48-34(24-27-12-6-5-7-13-27)40(53)39(45-26-28-18-20-30(56-4)21-19-28)42(54)50-38-31-15-9-8-14-29(31)25-35(38)51/h5-21,34-35,38-41,45,51,53H,22-26H2,1-4H3,(H,46,47)(H,48,55)(H,49,52)(H,50,54)/t34-,35+,38-,39+,40+,41+/m0/s1
InChIKeyAEJMIBHXONFIJT-SZSCFNLPSA-N
XLogP4.06
TPSA177.70 Ų
H-Bond Donors7
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500760.94
LogP ≤ 54.06
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 108

Analyze (2S)-2-[3-(1H-benzimidazol-2-yl)propanoylamino]-N-[(2S,3R,4R)-3-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-4-[(4-methoxyphenyl)methylamino]-5-oxo-1-phenylpentan-2-yl]-3,3-dimethylbutanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[3-(1H-benzimidazol-2-yl)propanoylamino]-N-[(2S,3R,4R)-3-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-4-[(4-methoxyphenyl)methylamino]-5-oxo-1-phenylpentan-2-yl]-3,3-dimethylbutanamide?
The IUPAC name of (2S)-2-[3-(1H-benzimidazol-2-yl)propanoylamino]-N-[(2S,3R,4R)-3-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-4-[(4-methoxyphenyl)methylamino]-5-oxo-1-phenylpentan-2-yl]-3,3-dimethylbutanamide (CID 5327581) is (2S)-2-[3-(1H-benzimidazol-2-yl)propanoylamino]-N-[(2S,3R,4R)-3-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-4-[(4-methoxyphenyl)methylamino]-5-oxo-1-phenylpentan-2-yl]-3,3-dimethylbutanamide.
What is the SMILES notation for (2S)-2-[3-(1H-benzimidazol-2-yl)propanoylamino]-N-[(2S,3R,4R)-3-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-4-[(4-methoxyphenyl)methylamino]-5-oxo-1-phenylpentan-2-yl]-3,3-dimethylbutanamide?
The canonical SMILES for (2S)-2-[3-(1H-benzimidazol-2-yl)propanoylamino]-N-[(2S,3R,4R)-3-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-4-[(4-methoxyphenyl)methylamino]-5-oxo-1-phenylpentan-2-yl]-3,3-dimethylbutanamide is COc1ccc(CN[C@@H](C(=O)N[C@H]2c3ccccc3C[C@H]2O)[C@H](O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)CCc2nc3ccccc3[nH]2)C(C)(C)C)cc1.
What is the InChIKey of (2S)-2-[3-(1H-benzimidazol-2-yl)propanoylamino]-N-[(2S,3R,4R)-3-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-4-[(4-methoxyphenyl)methylamino]-5-oxo-1-phenylpentan-2-yl]-3,3-dimethylbutanamide?
The InChIKey is AEJMIBHXONFIJT-SZSCFNLPSA-N. The full InChI is InChI=1S/C44H52N6O6/c1-44(2,3)41(49-37(52)23-22-36-46-32-16-10-11-17-33(32)47-36)43(55)48-34(24-27-12-6-5-7-13-27)40(53)39(45-26-28-18-20-30(56-4)21-19-28)42(54)50-38-31-15-9-8-14-29(31)25-35(38)51/h5-21,34-35,38-41,45,51,53H,22-26H2,1-4H3,(H,46,47)(H,48,55)(H,49,52)(H,50,54)/t34-,35+,38-,39+,40+,41+/m0/s1.
What are the key properties of (2S)-2-[3-(1H-benzimidazol-2-yl)propanoylamino]-N-[(2S,3R,4R)-3-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-4-[(4-methoxyphenyl)methylamino]-5-oxo-1-phenylpentan-2-yl]-3,3-dimethylbutanamide?
(2S)-2-[3-(1H-benzimidazol-2-yl)propanoylamino]-N-[(2S,3R,4R)-3-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-4-[(4-methoxyphenyl)methylamino]-5-oxo-1-phenylpentan-2-yl]-3,3-dimethylbutanamide has a molecular weight of 760.94 g/mol, XLogP of 4.06, 16 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[3-(1H-benzimidazol-2-yl)propanoylamino]-N-[(2S,3R,4R)-3-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-4-[(4-methoxyphenyl)methylamino]-5-oxo-1-phenylpentan-2-yl]-3,3-dimethylbutanamide is sourced from PubChem (CID 5327581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).