tert-butyl N-[(2S)-1-[[(2S)-1-[[(3S,4S)-1-[[(2S,3R)-2-benzyl-5-oxopyrrolidin-3-yl]amino]-3-hydroxy-6-methyl-1-oxoheptan-4-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate

C39H53N7O7 — CID 67863519

About tert-butyl N-[(2S)-1-[[(2S)-1-[[(3S,4S)-1-[[(2S,3R)-2-benzyl-5-oxopyrrolidin-3-yl]amino]-3-hydroxy-6-methyl-1-oxoheptan-4-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate

tert-butyl N-[(2S)-1-[[(2S)-1-[[(3S,4S)-1-[[(2S,3R)-2-benzyl-5-oxopyrrolidin-3-yl]amino]-3-hydroxy-6-methyl-1-oxoheptan-4-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate (PubChem CID 67863519) has the molecular formula C39H53N7O7 and a molecular weight of 731.90 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[[(2S)-1-[[(3S,4S)-1-[[(2S,3R)-2-benzyl-5-oxopyrrolidin-3-yl]amino]-3-hydroxy-6-methyl-1-oxoheptan-4-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2S)-1-[[(2S)-1-[[(3S,4S)-1-[[(2S,3R)-2-benzyl-5-oxopyrrolidin-3-yl]amino]-3-hydroxy-6-methyl-1-oxoheptan-4-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
• PubChem CID: 67863519
• Molecular Formula: C39H53N7O7
• Molecular Weight: 731.90 g/mol
• Exact Mass: 731.40
• IUPAC Name: tert-butyl N-[(2S)-1-[[(2S)-1-[[(3S,4S)-1-[[(2S,3R)-2-benzyl-5-oxopyrrolidin-3-yl]amino]-3-hydroxy-6-methyl-1-oxoheptan-4-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
• SMILES: CC(C)C[C@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)[C@@H](O)CC(=O)N[C@@H]1CC(=O)N[C@H]1Cc1ccccc1
• InChI: InChI=1S/C39H53N7O7/c1-24(2)16-30(33(47)21-35(49)43-29-20-34(48)42-28(29)17-25-12-8-6-9-13-25)44-37(51)32(19-27-22-40-23-41-27)45-36(50)31(18-26-14-10-7-11-15-26)46-38(52)53-39(3,4)5/h6-15,22-24,28-33,47H,16-21H2,1-5H3,(H,40,41)(H,42,48)(H,43,49)(H,44,51)(H,45,50)(H,46,52)/t28-,29+,30-,31-,32-,33-/m0/s1
• InChIKey: QXSKTFUTGLFESM-ACQYNFKHSA-N
• XLogP: 2.47
• TPSA: 203.64 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 8
• Rotatable Bonds: 17
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	731.90
LogP ≤ 5	2.47
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[[(2S)-1-[[(3S,4S)-1-[[(2S,3R)-2-benzyl-5-oxopyrrolidin-3-yl]amino]-3-hydroxy-6-methyl-1-oxoheptan-4-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[(2S)-1-[[(2S)-1-[[(3S,4S)-1-[[(2S,3R)-2-benzyl-5-oxopyrrolidin-3-yl]amino]-3-hydroxy-6-methyl-1-oxoheptan-4-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate (CID 67863519) is tert-butyl N-[(2S)-1-[[(2S)-1-[[(3S,4S)-1-[[(2S,3R)-2-benzyl-5-oxopyrrolidin-3-yl]amino]-3-hydroxy-6-methyl-1-oxoheptan-4-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(2S)-1-[[(2S)-1-[[(3S,4S)-1-[[(2S,3R)-2-benzyl-5-oxopyrrolidin-3-yl]amino]-3-hydroxy-6-methyl-1-oxoheptan-4-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[(2S)-1-[[(2S)-1-[[(3S,4S)-1-[[(2S,3R)-2-benzyl-5-oxopyrrolidin-3-yl]amino]-3-hydroxy-6-methyl-1-oxoheptan-4-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate is CC(C)C[C@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)[C@@H](O)CC(=O)N[C@@H]1CC(=O)N[C@H]1Cc1ccccc1.

What is the InChIKey of tert-butyl N-[(2S)-1-[[(2S)-1-[[(3S,4S)-1-[[(2S,3R)-2-benzyl-5-oxopyrrolidin-3-yl]amino]-3-hydroxy-6-methyl-1-oxoheptan-4-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate?

The InChIKey is QXSKTFUTGLFESM-ACQYNFKHSA-N. The full InChI is InChI=1S/C39H53N7O7/c1-24(2)16-30(33(47)21-35(49)43-29-20-34(48)42-28(29)17-25-12-8-6-9-13-25)44-37(51)32(19-27-22-40-23-41-27)45-36(50)31(18-26-14-10-7-11-15-26)46-38(52)53-39(3,4)5/h6-15,22-24,28-33,47H,16-21H2,1-5H3,(H,40,41)(H,42,48)(H,43,49)(H,44,51)(H,45,50)(H,46,52)/t28-,29+,30-,31-,32-,33-/m0/s1.

What are the key properties of tert-butyl N-[(2S)-1-[[(2S)-1-[[(3S,4S)-1-[[(2S,3R)-2-benzyl-5-oxopyrrolidin-3-yl]amino]-3-hydroxy-6-methyl-1-oxoheptan-4-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate?

tert-butyl N-[(2S)-1-[[(2S)-1-[[(3S,4S)-1-[[(2S,3R)-2-benzyl-5-oxopyrrolidin-3-yl]amino]-3-hydroxy-6-methyl-1-oxoheptan-4-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate has a molecular weight of 731.90 g/mol, XLogP of 2.47, 17 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2S)-1-[[(2S)-1-[[(3S,4S)-1-[[(2S,3R)-2-benzyl-5-oxopyrrolidin-3-yl]amino]-3-hydroxy-6-methyl-1-oxoheptan-4-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate is sourced from PubChem (CID 67863519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).