(1S)-1-amino-2-hydroxy-2,3-dihydroindene-1-carboxamide;(2R,3S,4S)-4-[[(2S)-3,3-dimethyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]-3-hydroxy-2-[(4-methoxyphenyl)methylamino]-5-phenylpentanoic acid

C43H53N5O9 — CID 70059662

About (1S)-1-amino-2-hydroxy-2,3-dihydroindene-1-carboxamide;(2R,3S,4S)-4-[[(2S)-3,3-dimethyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]-3-hydroxy-2-[(4-methoxyphenyl)methylamino]-5-phenylpentanoic acid

(1S)-1-amino-2-hydroxy-2,3-dihydroindene-1-carboxamide;(2R,3S,4S)-4-[[(2S)-3,3-dimethyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]-3-hydroxy-2-[(4-methoxyphenyl)methylamino]-5-phenylpentanoic acid (PubChem CID 70059662) has the molecular formula C43H53N5O9 and a molecular weight of 783.92 g/mol. Its IUPAC name is (1S)-1-amino-2-hydroxy-2,3-dihydroindene-1-carboxamide;(2R,3S,4S)-4-[[(2S)-3,3-dimethyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]-3-hydroxy-2-[(4-methoxyphenyl)methylamino]-5-phenylpentanoic acid.

Molecular Properties

• Compound Name: (1S)-1-amino-2-hydroxy-2,3-dihydroindene-1-carboxamide;(2R,3S,4S)-4-[[(2S)-3,3-dimethyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]-3-hydroxy-2-[(4-methoxyphenyl)methylamino]-5-phenylpentanoic acid
• PubChem CID: 70059662
• Molecular Formula: C43H53N5O9
• Molecular Weight: 783.92 g/mol
• Exact Mass: 783.38
• IUPAC Name: (1S)-1-amino-2-hydroxy-2,3-dihydroindene-1-carboxamide;(2R,3S,4S)-4-[[(2S)-3,3-dimethyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]-3-hydroxy-2-[(4-methoxyphenyl)methylamino]-5-phenylpentanoic acid
• SMILES: COc1ccc(CN[C@@H](C(=O)O)[C@@H](O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)OCc2ccccc2)C(C)(C)C)cc1.NC(=O)[C@]1(N)c2ccccc2CC1O
• InChI: InChI=1S/C33H41N3O7.C10H12N2O2/c1-33(2,3)29(36-32(41)43-21-24-13-9-6-10-14-24)30(38)35-26(19-22-11-7-5-8-12-22)28(37)27(31(39)40)34-20-23-15-17-25(42-4)18-16-23;11-9(14)10(12)7-4-2-1-3-6(7)5-8(10)13/h5-18,26-29,34,37H,19-21H2,1-4H3,(H,35,38)(H,36,41)(H,39,40);1-4,8,13H,5,12H2,(H2,11,14)/t26-,27+,28-,29+;8?,10-/m00/s1
• InChIKey: YFOJUDRFJYFTKA-WLBOGVJYSA-N
• XLogP: 2.91
• TPSA: 235.56 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 10
• Rotatable Bonds: 15
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	783.92
LogP ≤ 5	2.91
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (1S)-1-amino-2-hydroxy-2,3-dihydroindene-1-carboxamide;(2R,3S,4S)-4-[[(2S)-3,3-dimethyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]-3-hydroxy-2-[(4-methoxyphenyl)methylamino]-5-phenylpentanoic acid?

The IUPAC name of (1S)-1-amino-2-hydroxy-2,3-dihydroindene-1-carboxamide;(2R,3S,4S)-4-[[(2S)-3,3-dimethyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]-3-hydroxy-2-[(4-methoxyphenyl)methylamino]-5-phenylpentanoic acid (CID 70059662) is (1S)-1-amino-2-hydroxy-2,3-dihydroindene-1-carboxamide;(2R,3S,4S)-4-[[(2S)-3,3-dimethyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]-3-hydroxy-2-[(4-methoxyphenyl)methylamino]-5-phenylpentanoic acid.

What is the SMILES notation for (1S)-1-amino-2-hydroxy-2,3-dihydroindene-1-carboxamide;(2R,3S,4S)-4-[[(2S)-3,3-dimethyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]-3-hydroxy-2-[(4-methoxyphenyl)methylamino]-5-phenylpentanoic acid?

The canonical SMILES for (1S)-1-amino-2-hydroxy-2,3-dihydroindene-1-carboxamide;(2R,3S,4S)-4-[[(2S)-3,3-dimethyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]-3-hydroxy-2-[(4-methoxyphenyl)methylamino]-5-phenylpentanoic acid is COc1ccc(CN[C@@H](C(=O)O)[C@@H](O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)OCc2ccccc2)C(C)(C)C)cc1.NC(=O)[C@]1(N)c2ccccc2CC1O.

What is the InChIKey of (1S)-1-amino-2-hydroxy-2,3-dihydroindene-1-carboxamide;(2R,3S,4S)-4-[[(2S)-3,3-dimethyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]-3-hydroxy-2-[(4-methoxyphenyl)methylamino]-5-phenylpentanoic acid?

The InChIKey is YFOJUDRFJYFTKA-WLBOGVJYSA-N. The full InChI is InChI=1S/C33H41N3O7.C10H12N2O2/c1-33(2,3)29(36-32(41)43-21-24-13-9-6-10-14-24)30(38)35-26(19-22-11-7-5-8-12-22)28(37)27(31(39)40)34-20-23-15-17-25(42-4)18-16-23;11-9(14)10(12)7-4-2-1-3-6(7)5-8(10)13/h5-18,26-29,34,37H,19-21H2,1-4H3,(H,35,38)(H,36,41)(H,39,40);1-4,8,13H,5,12H2,(H2,11,14)/t26-,27+,28-,29+;8?,10-/m00/s1.

What are the key properties of (1S)-1-amino-2-hydroxy-2,3-dihydroindene-1-carboxamide;(2R,3S,4S)-4-[[(2S)-3,3-dimethyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]-3-hydroxy-2-[(4-methoxyphenyl)methylamino]-5-phenylpentanoic acid?

(1S)-1-amino-2-hydroxy-2,3-dihydroindene-1-carboxamide;(2R,3S,4S)-4-[[(2S)-3,3-dimethyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]-3-hydroxy-2-[(4-methoxyphenyl)methylamino]-5-phenylpentanoic acid has a molecular weight of 783.92 g/mol, XLogP of 2.91, 15 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (1S)-1-amino-2-hydroxy-2,3-dihydroindene-1-carboxamide;(2R,3S,4S)-4-[[(2S)-3,3-dimethyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]-3-hydroxy-2-[(4-methoxyphenyl)methylamino]-5-phenylpentanoic acid is sourced from PubChem (CID 70059662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).