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

C38H55N5O5 — CID 142142452

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

(3S,4aS)-N-tert-butyl-2-[(2R,3S)-2-hydroxy-3-[[(2S)-3-methyl-2-[(6-methylpyridine-3-carbonyl)amino]-5-oxohexanoyl]amino]-4-phenylbutyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide (PubChem CID 142142452) has the molecular formula C38H55N5O5 and a molecular weight of 661.89 g/mol. Its IUPAC name is (3S,4aS)-N-tert-butyl-2-[(2R,3S)-2-hydroxy-3-[[(2S)-3-methyl-2-[(6-methylpyridine-3-carbonyl)amino]-5-oxohexanoyl]amino]-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)-2-hydroxy-3-[[(2S)-3-methyl-2-[(6-methylpyridine-3-carbonyl)amino]-5-oxohexanoyl]amino]-4-phenylbutyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide
• PubChem CID: 142142452
• Molecular Formula: C38H55N5O5
• Molecular Weight: 661.89 g/mol
• Exact Mass: 661.42
• IUPAC Name: (3S,4aS)-N-tert-butyl-2-[(2R,3S)-2-hydroxy-3-[[(2S)-3-methyl-2-[(6-methylpyridine-3-carbonyl)amino]-5-oxohexanoyl]amino]-4-phenylbutyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide
• SMILES: CC(=O)CC(C)[C@H](NC(=O)c1ccc(C)nc1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN1CC2CCCC[C@H]2C[C@H]1C(=O)NC(C)(C)C
• InChI: InChI=1S/C38H55N5O5/c1-24(18-26(3)44)34(41-35(46)29-17-16-25(2)39-21-29)37(48)40-31(19-27-12-8-7-9-13-27)33(45)23-43-22-30-15-11-10-14-28(30)20-32(43)36(47)42-38(4,5)6/h7-9,12-13,16-17,21,24,28,30-34,45H,10-11,14-15,18-20,22-23H2,1-6H3,(H,40,48)(H,41,46)(H,42,47)/t24?,28-,30?,31-,32-,33+,34-/m0/s1
• InChIKey: BQOWZMWZZCYYEA-DLNWISLHSA-N
• XLogP: 3.99
• TPSA: 140.73 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	661.89
LogP ≤ 5	3.99
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (3S,4aS)-N-tert-butyl-2-[(2R,3S)-2-hydroxy-3-[[(2S)-3-methyl-2-[(6-methylpyridine-3-carbonyl)amino]-5-oxohexanoyl]amino]-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)-2-hydroxy-3-[[(2S)-3-methyl-2-[(6-methylpyridine-3-carbonyl)amino]-5-oxohexanoyl]amino]-4-phenylbutyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide (CID 142142452) is (3S,4aS)-N-tert-butyl-2-[(2R,3S)-2-hydroxy-3-[[(2S)-3-methyl-2-[(6-methylpyridine-3-carbonyl)amino]-5-oxohexanoyl]amino]-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)-2-hydroxy-3-[[(2S)-3-methyl-2-[(6-methylpyridine-3-carbonyl)amino]-5-oxohexanoyl]amino]-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)-2-hydroxy-3-[[(2S)-3-methyl-2-[(6-methylpyridine-3-carbonyl)amino]-5-oxohexanoyl]amino]-4-phenylbutyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide is CC(=O)CC(C)[C@H](NC(=O)c1ccc(C)nc1)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)-2-hydroxy-3-[[(2S)-3-methyl-2-[(6-methylpyridine-3-carbonyl)amino]-5-oxohexanoyl]amino]-4-phenylbutyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide?

The InChIKey is BQOWZMWZZCYYEA-DLNWISLHSA-N. The full InChI is InChI=1S/C38H55N5O5/c1-24(18-26(3)44)34(41-35(46)29-17-16-25(2)39-21-29)37(48)40-31(19-27-12-8-7-9-13-27)33(45)23-43-22-30-15-11-10-14-28(30)20-32(43)36(47)42-38(4,5)6/h7-9,12-13,16-17,21,24,28,30-34,45H,10-11,14-15,18-20,22-23H2,1-6H3,(H,40,48)(H,41,46)(H,42,47)/t24?,28-,30?,31-,32-,33+,34-/m0/s1.

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

(3S,4aS)-N-tert-butyl-2-[(2R,3S)-2-hydroxy-3-[[(2S)-3-methyl-2-[(6-methylpyridine-3-carbonyl)amino]-5-oxohexanoyl]amino]-4-phenylbutyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide has a molecular weight of 661.89 g/mol, XLogP of 3.99, 13 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4aS)-N-tert-butyl-2-[(2R,3S)-2-hydroxy-3-[[(2S)-3-methyl-2-[(6-methylpyridine-3-carbonyl)amino]-5-oxohexanoyl]amino]-4-phenylbutyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide is sourced from PubChem (CID 142142452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).