2-[[3-[[(3S)-2-[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-2-oxohexanoyl]amino]acetic acid

C31H44N4O8 — CID 15957514

About 2-[[3-[[(3S)-2-[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-2-oxohexanoyl]amino]acetic acid

2-[[3-[[(3S)-2-[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-2-oxohexanoyl]amino]acetic acid (PubChem CID 15957514) has the molecular formula C31H44N4O8 and a molecular weight of 600.71 g/mol. Its IUPAC name is 2-[[3-[[(3S)-2-[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-2-oxohexanoyl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[[3-[[(3S)-2-[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-2-oxohexanoyl]amino]acetic acid
• PubChem CID: 15957514
• Molecular Formula: C31H44N4O8
• Molecular Weight: 600.71 g/mol
• Exact Mass: 600.32
• IUPAC Name: 2-[[3-[[(3S)-2-[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-2-oxohexanoyl]amino]acetic acid
• SMILES: CCCC(NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C1CCCCC1)C(=O)C(=O)NCC(=O)O
• InChI: InChI=1S/C31H44N4O8/c1-5-11-22(26(38)28(40)32-17-24(36)37)33-27(39)23-16-20-14-9-10-15-21(20)18-35(23)29(41)25(19-12-7-6-8-13-19)34-30(42)43-31(2,3)4/h9-10,14-15,19,22-23,25H,5-8,11-13,16-18H2,1-4H3,(H,32,40)(H,33,39)(H,34,42)(H,36,37)/t22?,23-,25-/m0/s1
• InChIKey: LWFBTWUOJAQTII-HPZMQGABSA-N
• XLogP: 2.47
• TPSA: 171.21 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	600.71
LogP ≤ 5	2.47
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[[(3S)-2-[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-2-oxohexanoyl]amino]acetic acid?

The IUPAC name of 2-[[3-[[(3S)-2-[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-2-oxohexanoyl]amino]acetic acid (CID 15957514) is 2-[[3-[[(3S)-2-[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-2-oxohexanoyl]amino]acetic acid.

What is the SMILES notation for 2-[[3-[[(3S)-2-[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-2-oxohexanoyl]amino]acetic acid?

The canonical SMILES for 2-[[3-[[(3S)-2-[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-2-oxohexanoyl]amino]acetic acid is CCCC(NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C1CCCCC1)C(=O)C(=O)NCC(=O)O.

What is the InChIKey of 2-[[3-[[(3S)-2-[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-2-oxohexanoyl]amino]acetic acid?

The InChIKey is LWFBTWUOJAQTII-HPZMQGABSA-N. The full InChI is InChI=1S/C31H44N4O8/c1-5-11-22(26(38)28(40)32-17-24(36)37)33-27(39)23-16-20-14-9-10-15-21(20)18-35(23)29(41)25(19-12-7-6-8-13-19)34-30(42)43-31(2,3)4/h9-10,14-15,19,22-23,25H,5-8,11-13,16-18H2,1-4H3,(H,32,40)(H,33,39)(H,34,42)(H,36,37)/t22?,23-,25-/m0/s1.

What are the key properties of 2-[[3-[[(3S)-2-[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-2-oxohexanoyl]amino]acetic acid?

2-[[3-[[(3S)-2-[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-2-oxohexanoyl]amino]acetic acid has a molecular weight of 600.71 g/mol, XLogP of 2.47, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[3-[[(3S)-2-[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-2-oxohexanoyl]amino]acetic acid is sourced from PubChem (CID 15957514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).