(2R)-5-amino-2-[[2-[(2S)-3,3-dimethyl-2-[[2-(1-methylimidazol-4-yl)acetyl]amino]butanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-5-oxopentanoic acid

C27H36N6O6 — CID 139670888

About (2R)-5-amino-2-[[2-[(2S)-3,3-dimethyl-2-[[2-(1-methylimidazol-4-yl)acetyl]amino]butanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-5-oxopentanoic acid

(2R)-5-amino-2-[[2-[(2S)-3,3-dimethyl-2-[[2-(1-methylimidazol-4-yl)acetyl]amino]butanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-5-oxopentanoic acid (PubChem CID 139670888) has the molecular formula C27H36N6O6 and a molecular weight of 540.62 g/mol. Its IUPAC name is (2R)-5-amino-2-[[2-[(2S)-3,3-dimethyl-2-[[2-(1-methylimidazol-4-yl)acetyl]amino]butanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (2R)-5-amino-2-[[2-[(2S)-3,3-dimethyl-2-[[2-(1-methylimidazol-4-yl)acetyl]amino]butanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-5-oxopentanoic acid
• PubChem CID: 139670888
• Molecular Formula: C27H36N6O6
• Molecular Weight: 540.62 g/mol
• Exact Mass: 540.27
• IUPAC Name: (2R)-5-amino-2-[[2-[(2S)-3,3-dimethyl-2-[[2-(1-methylimidazol-4-yl)acetyl]amino]butanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-5-oxopentanoic acid
• SMILES: Cn1cnc(CC(=O)N[C@H](C(=O)N2Cc3ccccc3CC2C(=O)N[C@H](CCC(N)=O)C(=O)O)C(C)(C)C)c1
• InChI: InChI=1S/C27H36N6O6/c1-27(2,3)23(31-22(35)12-18-14-32(4)15-29-18)25(37)33-13-17-8-6-5-7-16(17)11-20(33)24(36)30-19(26(38)39)9-10-21(28)34/h5-8,14-15,19-20,23H,9-13H2,1-4H3,(H2,28,34)(H,30,36)(H,31,35)(H,38,39)/t19-,20?,23-/m1/s1
• InChIKey: FGTWYSWUPYZMAY-GGFVOEBESA-N
• XLogP: 0.28
• TPSA: 176.72 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.62
LogP ≤ 5	0.28
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2R)-5-amino-2-[[2-[(2S)-3,3-dimethyl-2-[[2-(1-methylimidazol-4-yl)acetyl]amino]butanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-5-oxopentanoic acid?

The IUPAC name of (2R)-5-amino-2-[[2-[(2S)-3,3-dimethyl-2-[[2-(1-methylimidazol-4-yl)acetyl]amino]butanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-5-oxopentanoic acid (CID 139670888) is (2R)-5-amino-2-[[2-[(2S)-3,3-dimethyl-2-[[2-(1-methylimidazol-4-yl)acetyl]amino]butanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-5-oxopentanoic acid.

What is the SMILES notation for (2R)-5-amino-2-[[2-[(2S)-3,3-dimethyl-2-[[2-(1-methylimidazol-4-yl)acetyl]amino]butanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-5-oxopentanoic acid?

The canonical SMILES for (2R)-5-amino-2-[[2-[(2S)-3,3-dimethyl-2-[[2-(1-methylimidazol-4-yl)acetyl]amino]butanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-5-oxopentanoic acid is Cn1cnc(CC(=O)N[C@H](C(=O)N2Cc3ccccc3CC2C(=O)N[C@H](CCC(N)=O)C(=O)O)C(C)(C)C)c1.

What is the InChIKey of (2R)-5-amino-2-[[2-[(2S)-3,3-dimethyl-2-[[2-(1-methylimidazol-4-yl)acetyl]amino]butanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-5-oxopentanoic acid?

The InChIKey is FGTWYSWUPYZMAY-GGFVOEBESA-N. The full InChI is InChI=1S/C27H36N6O6/c1-27(2,3)23(31-22(35)12-18-14-32(4)15-29-18)25(37)33-13-17-8-6-5-7-16(17)11-20(33)24(36)30-19(26(38)39)9-10-21(28)34/h5-8,14-15,19-20,23H,9-13H2,1-4H3,(H2,28,34)(H,30,36)(H,31,35)(H,38,39)/t19-,20?,23-/m1/s1.

What are the key properties of (2R)-5-amino-2-[[2-[(2S)-3,3-dimethyl-2-[[2-(1-methylimidazol-4-yl)acetyl]amino]butanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-5-oxopentanoic acid?

(2R)-5-amino-2-[[2-[(2S)-3,3-dimethyl-2-[[2-(1-methylimidazol-4-yl)acetyl]amino]butanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-5-oxopentanoic acid has a molecular weight of 540.62 g/mol, XLogP of 0.28, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-5-amino-2-[[2-[(2S)-3,3-dimethyl-2-[[2-(1-methylimidazol-4-yl)acetyl]amino]butanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 139670888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).