(3S)-7-(4-cyclopentylcycloheptyl)oxy-2-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide

C42H60N4O4 — CID 167096939

About (3S)-7-(4-cyclopentylcycloheptyl)oxy-2-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide

(3S)-7-(4-cyclopentylcycloheptyl)oxy-2-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide (PubChem CID 167096939) has the molecular formula C42H60N4O4 and a molecular weight of 684.97 g/mol. Its IUPAC name is (3S)-7-(4-cyclopentylcycloheptyl)oxy-2-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide.

Molecular Properties

• Compound Name: (3S)-7-(4-cyclopentylcycloheptyl)oxy-2-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
• PubChem CID: 167096939
• Molecular Formula: C42H60N4O4
• Molecular Weight: 684.97 g/mol
• Exact Mass: 684.46
• IUPAC Name: (3S)-7-(4-cyclopentylcycloheptyl)oxy-2-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
• SMILES: CN[C@@H](C)C(=O)N[C@H](C(=O)N1Cc2cc(OC3CCCC(C4CCCC4)CC3)ccc2C[C@H]1C(=O)N[C@@H]1CCCc2ccccc21)C(C)(C)C
• InChI: InChI=1S/C42H60N4O4/c1-27(43-5)39(47)45-38(42(2,3)4)41(49)46-26-32-24-34(50-33-17-10-15-29(20-22-33)28-12-6-7-13-28)23-21-31(32)25-37(46)40(48)44-36-19-11-16-30-14-8-9-18-35(30)36/h8-9,14,18,21,23-24,27-29,33,36-38,43H,6-7,10-13,15-17,19-20,22,25-26H2,1-5H3,(H,44,48)(H,45,47)/t27-,29?,33?,36+,37-,38+/m0/s1
• InChIKey: HFJSGMHPERSHOH-JYWMZJDESA-N
• XLogP: 6.79
• TPSA: 99.77 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	684.97
LogP ≤ 5	6.79
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (3S)-7-(4-cyclopentylcycloheptyl)oxy-2-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?

The IUPAC name of (3S)-7-(4-cyclopentylcycloheptyl)oxy-2-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide (CID 167096939) is (3S)-7-(4-cyclopentylcycloheptyl)oxy-2-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide.

What is the SMILES notation for (3S)-7-(4-cyclopentylcycloheptyl)oxy-2-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?

The canonical SMILES for (3S)-7-(4-cyclopentylcycloheptyl)oxy-2-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide is CN[C@@H](C)C(=O)N[C@H](C(=O)N1Cc2cc(OC3CCCC(C4CCCC4)CC3)ccc2C[C@H]1C(=O)N[C@@H]1CCCc2ccccc21)C(C)(C)C.

What is the InChIKey of (3S)-7-(4-cyclopentylcycloheptyl)oxy-2-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?

The InChIKey is HFJSGMHPERSHOH-JYWMZJDESA-N. The full InChI is InChI=1S/C42H60N4O4/c1-27(43-5)39(47)45-38(42(2,3)4)41(49)46-26-32-24-34(50-33-17-10-15-29(20-22-33)28-12-6-7-13-28)23-21-31(32)25-37(46)40(48)44-36-19-11-16-30-14-8-9-18-35(30)36/h8-9,14,18,21,23-24,27-29,33,36-38,43H,6-7,10-13,15-17,19-20,22,25-26H2,1-5H3,(H,44,48)(H,45,47)/t27-,29?,33?,36+,37-,38+/m0/s1.

What are the key properties of (3S)-7-(4-cyclopentylcycloheptyl)oxy-2-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?

(3S)-7-(4-cyclopentylcycloheptyl)oxy-2-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide has a molecular weight of 684.97 g/mol, XLogP of 6.79, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-7-(4-cyclopentylcycloheptyl)oxy-2-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide is sourced from PubChem (CID 167096939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).