(3S,4aS)-N-tert-butyl-2-[(2R,3S)-3-[[(2S)-2-(cyclopentanecarbonylamino)-3-methyl-5-oxohexanoyl]amino]-2-hydroxy-4-phenylbutyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide

C37H58N4O5 — CID 142142538

About (3S,4aS)-N-tert-butyl-2-[(2R,3S)-3-[[(2S)-2-(cyclopentanecarbonylamino)-3-methyl-5-oxohexanoyl]amino]-2-hydroxy-4-phenylbutyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide

(3S,4aS)-N-tert-butyl-2-[(2R,3S)-3-[[(2S)-2-(cyclopentanecarbonylamino)-3-methyl-5-oxohexanoyl]amino]-2-hydroxy-4-phenylbutyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide (PubChem CID 142142538) has the molecular formula C37H58N4O5 and a molecular weight of 638.89 g/mol. Its IUPAC name is (3S,4aS)-N-tert-butyl-2-[(2R,3S)-3-[[(2S)-2-(cyclopentanecarbonylamino)-3-methyl-5-oxohexanoyl]amino]-2-hydroxy-4-phenylbutyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide.

Molecular Properties

• Compound Name: (3S,4aS)-N-tert-butyl-2-[(2R,3S)-3-[[(2S)-2-(cyclopentanecarbonylamino)-3-methyl-5-oxohexanoyl]amino]-2-hydroxy-4-phenylbutyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide
• PubChem CID: 142142538
• Molecular Formula: C37H58N4O5
• Molecular Weight: 638.89 g/mol
• Exact Mass: 638.44
• IUPAC Name: (3S,4aS)-N-tert-butyl-2-[(2R,3S)-3-[[(2S)-2-(cyclopentanecarbonylamino)-3-methyl-5-oxohexanoyl]amino]-2-hydroxy-4-phenylbutyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide
• SMILES: CC(=O)CC(C)[C@H](NC(=O)C1CCCC1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN1CC2CCCC[C@H]2C[C@H]1C(=O)NC(C)(C)C
• InChI: InChI=1S/C37H58N4O5/c1-24(19-25(2)42)33(39-34(44)27-15-9-10-16-27)36(46)38-30(20-26-13-7-6-8-14-26)32(43)23-41-22-29-18-12-11-17-28(29)21-31(41)35(45)40-37(3,4)5/h6-8,13-14,24,27-33,43H,9-12,15-23H2,1-5H3,(H,38,46)(H,39,44)(H,40,45)/t24?,28-,29?,30-,31-,32+,33-/m0/s1
• InChIKey: NNEAXASGZFDZIE-QWDZLONGSA-N
• XLogP: 4.16
• TPSA: 127.84 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	638.89
LogP ≤ 5	4.16
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (3S,4aS)-N-tert-butyl-2-[(2R,3S)-3-[[(2S)-2-(cyclopentanecarbonylamino)-3-methyl-5-oxohexanoyl]amino]-2-hydroxy-4-phenylbutyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide?

The IUPAC name of (3S,4aS)-N-tert-butyl-2-[(2R,3S)-3-[[(2S)-2-(cyclopentanecarbonylamino)-3-methyl-5-oxohexanoyl]amino]-2-hydroxy-4-phenylbutyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide (CID 142142538) is (3S,4aS)-N-tert-butyl-2-[(2R,3S)-3-[[(2S)-2-(cyclopentanecarbonylamino)-3-methyl-5-oxohexanoyl]amino]-2-hydroxy-4-phenylbutyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide.

What is the SMILES notation for (3S,4aS)-N-tert-butyl-2-[(2R,3S)-3-[[(2S)-2-(cyclopentanecarbonylamino)-3-methyl-5-oxohexanoyl]amino]-2-hydroxy-4-phenylbutyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide?

The canonical SMILES for (3S,4aS)-N-tert-butyl-2-[(2R,3S)-3-[[(2S)-2-(cyclopentanecarbonylamino)-3-methyl-5-oxohexanoyl]amino]-2-hydroxy-4-phenylbutyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide is CC(=O)CC(C)[C@H](NC(=O)C1CCCC1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN1CC2CCCC[C@H]2C[C@H]1C(=O)NC(C)(C)C.

What is the InChIKey of (3S,4aS)-N-tert-butyl-2-[(2R,3S)-3-[[(2S)-2-(cyclopentanecarbonylamino)-3-methyl-5-oxohexanoyl]amino]-2-hydroxy-4-phenylbutyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide?

The InChIKey is NNEAXASGZFDZIE-QWDZLONGSA-N. The full InChI is InChI=1S/C37H58N4O5/c1-24(19-25(2)42)33(39-34(44)27-15-9-10-16-27)36(46)38-30(20-26-13-7-6-8-14-26)32(43)23-41-22-29-18-12-11-17-28(29)21-31(41)35(45)40-37(3,4)5/h6-8,13-14,24,27-33,43H,9-12,15-23H2,1-5H3,(H,38,46)(H,39,44)(H,40,45)/t24?,28-,29?,30-,31-,32+,33-/m0/s1.

What are the key properties of (3S,4aS)-N-tert-butyl-2-[(2R,3S)-3-[[(2S)-2-(cyclopentanecarbonylamino)-3-methyl-5-oxohexanoyl]amino]-2-hydroxy-4-phenylbutyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide?

(3S,4aS)-N-tert-butyl-2-[(2R,3S)-3-[[(2S)-2-(cyclopentanecarbonylamino)-3-methyl-5-oxohexanoyl]amino]-2-hydroxy-4-phenylbutyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide has a molecular weight of 638.89 g/mol, XLogP of 4.16, 13 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4aS)-N-tert-butyl-2-[(2R,3S)-3-[[(2S)-2-(cyclopentanecarbonylamino)-3-methyl-5-oxohexanoyl]amino]-2-hydroxy-4-phenylbutyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide is sourced from PubChem (CID 142142538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).