(2S)-5-amino-2-[[2-[(2S)-2-[2-(1H-imidazol-5-yl)propylamino]-3,3-dimethylbutanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-5-oxopentanoic acid

C27H38N6O5 — CID 67802177

About (2S)-5-amino-2-[[2-[(2S)-2-[2-(1H-imidazol-5-yl)propylamino]-3,3-dimethylbutanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-5-oxopentanoic acid

(2S)-5-amino-2-[[2-[(2S)-2-[2-(1H-imidazol-5-yl)propylamino]-3,3-dimethylbutanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-5-oxopentanoic acid (PubChem CID 67802177) has the molecular formula C27H38N6O5 and a molecular weight of 526.64 g/mol. Its IUPAC name is (2S)-5-amino-2-[[2-[(2S)-2-[2-(1H-imidazol-5-yl)propylamino]-3,3-dimethylbutanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (2S)-5-amino-2-[[2-[(2S)-2-[2-(1H-imidazol-5-yl)propylamino]-3,3-dimethylbutanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-5-oxopentanoic acid
• PubChem CID: 67802177
• Molecular Formula: C27H38N6O5
• Molecular Weight: 526.64 g/mol
• Exact Mass: 526.29
• IUPAC Name: (2S)-5-amino-2-[[2-[(2S)-2-[2-(1H-imidazol-5-yl)propylamino]-3,3-dimethylbutanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-5-oxopentanoic acid
• SMILES: CC(CN[C@H](C(=O)N1Cc2ccccc2CC1C(=O)N[C@@H](CCC(N)=O)C(=O)O)C(C)(C)C)c1cnc[nH]1
• InChI: InChI=1S/C27H38N6O5/c1-16(20-13-29-15-31-20)12-30-23(27(2,3)4)25(36)33-14-18-8-6-5-7-17(18)11-21(33)24(35)32-19(26(37)38)9-10-22(28)34/h5-8,13,15-16,19,21,23,30H,9-12,14H2,1-4H3,(H2,28,34)(H,29,31)(H,32,35)(H,37,38)/t16?,19-,21?,23+/m0/s1
• InChIKey: VNQODKLZVREHIC-QAGDEQKWSA-N
• XLogP: 1.31
• TPSA: 170.51 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.64
LogP ≤ 5	1.31
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2S)-5-amino-2-[[2-[(2S)-2-[2-(1H-imidazol-5-yl)propylamino]-3,3-dimethylbutanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-5-oxopentanoic acid?

The IUPAC name of (2S)-5-amino-2-[[2-[(2S)-2-[2-(1H-imidazol-5-yl)propylamino]-3,3-dimethylbutanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-5-oxopentanoic acid (CID 67802177) is (2S)-5-amino-2-[[2-[(2S)-2-[2-(1H-imidazol-5-yl)propylamino]-3,3-dimethylbutanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-5-oxopentanoic acid.

What is the SMILES notation for (2S)-5-amino-2-[[2-[(2S)-2-[2-(1H-imidazol-5-yl)propylamino]-3,3-dimethylbutanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-5-oxopentanoic acid?

The canonical SMILES for (2S)-5-amino-2-[[2-[(2S)-2-[2-(1H-imidazol-5-yl)propylamino]-3,3-dimethylbutanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-5-oxopentanoic acid is CC(CN[C@H](C(=O)N1Cc2ccccc2CC1C(=O)N[C@@H](CCC(N)=O)C(=O)O)C(C)(C)C)c1cnc[nH]1.

What is the InChIKey of (2S)-5-amino-2-[[2-[(2S)-2-[2-(1H-imidazol-5-yl)propylamino]-3,3-dimethylbutanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-5-oxopentanoic acid?

The InChIKey is VNQODKLZVREHIC-QAGDEQKWSA-N. The full InChI is InChI=1S/C27H38N6O5/c1-16(20-13-29-15-31-20)12-30-23(27(2,3)4)25(36)33-14-18-8-6-5-7-17(18)11-21(33)24(35)32-19(26(37)38)9-10-22(28)34/h5-8,13,15-16,19,21,23,30H,9-12,14H2,1-4H3,(H2,28,34)(H,29,31)(H,32,35)(H,37,38)/t16?,19-,21?,23+/m0/s1.

What are the key properties of (2S)-5-amino-2-[[2-[(2S)-2-[2-(1H-imidazol-5-yl)propylamino]-3,3-dimethylbutanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-5-oxopentanoic acid?

(2S)-5-amino-2-[[2-[(2S)-2-[2-(1H-imidazol-5-yl)propylamino]-3,3-dimethylbutanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-5-oxopentanoic acid has a molecular weight of 526.64 g/mol, XLogP of 1.31, 11 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-5-amino-2-[[2-[(2S)-2-[2-(1H-imidazol-5-yl)propylamino]-3,3-dimethylbutanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 67802177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).