(4S)-5-[[(2S)-1-[[(2S)-3-(1H-imidazol-5-yl)-1-oxo-1-[[(2S)-1-oxo-3,3-diphenyl-1-pyrrolidin-1-ylpropan-2-yl]amino]propan-2-yl]amino]-1-oxobutan-2-yl]amino]-4-(3-methylbutanoylamino)-5-oxopentanoic acid

C39H51N7O7 — CID 170075774

About (4S)-5-[[(2S)-1-[[(2S)-3-(1H-imidazol-5-yl)-1-oxo-1-[[(2S)-1-oxo-3,3-diphenyl-1-pyrrolidin-1-ylpropan-2-yl]amino]propan-2-yl]amino]-1-oxobutan-2-yl]amino]-4-(3-methylbutanoylamino)-5-oxopentanoic acid

(4S)-5-[[(2S)-1-[[(2S)-3-(1H-imidazol-5-yl)-1-oxo-1-[[(2S)-1-oxo-3,3-diphenyl-1-pyrrolidin-1-ylpropan-2-yl]amino]propan-2-yl]amino]-1-oxobutan-2-yl]amino]-4-(3-methylbutanoylamino)-5-oxopentanoic acid (PubChem CID 170075774) has the molecular formula C39H51N7O7 and a molecular weight of 729.88 g/mol. Its IUPAC name is (4S)-5-[[(2S)-1-[[(2S)-3-(1H-imidazol-5-yl)-1-oxo-1-[[(2S)-1-oxo-3,3-diphenyl-1-pyrrolidin-1-ylpropan-2-yl]amino]propan-2-yl]amino]-1-oxobutan-2-yl]amino]-4-(3-methylbutanoylamino)-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (4S)-5-[[(2S)-1-[[(2S)-3-(1H-imidazol-5-yl)-1-oxo-1-[[(2S)-1-oxo-3,3-diphenyl-1-pyrrolidin-1-ylpropan-2-yl]amino]propan-2-yl]amino]-1-oxobutan-2-yl]amino]-4-(3-methylbutanoylamino)-5-oxopentanoic acid
• PubChem CID: 170075774
• Molecular Formula: C39H51N7O7
• Molecular Weight: 729.88 g/mol
• Exact Mass: 729.38
• IUPAC Name: (4S)-5-[[(2S)-1-[[(2S)-3-(1H-imidazol-5-yl)-1-oxo-1-[[(2S)-1-oxo-3,3-diphenyl-1-pyrrolidin-1-ylpropan-2-yl]amino]propan-2-yl]amino]-1-oxobutan-2-yl]amino]-4-(3-methylbutanoylamino)-5-oxopentanoic acid
• SMILES: CC[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)CC(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](C(=O)N1CCCC1)C(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C39H51N7O7/c1-4-29(43-37(51)30(17-18-33(48)49)42-32(47)21-25(2)3)36(50)44-31(22-28-23-40-24-41-28)38(52)45-35(39(53)46-19-11-12-20-46)34(26-13-7-5-8-14-26)27-15-9-6-10-16-27/h5-10,13-16,23-25,29-31,34-35H,4,11-12,17-22H2,1-3H3,(H,40,41)(H,42,47)(H,43,51)(H,44,50)(H,45,52)(H,48,49)/t29-,30-,31-,35-/m0/s1
• InChIKey: VBYMRDZNPOZKMB-DDWAFBAVSA-N
• XLogP: 2.67
• TPSA: 202.69 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 19
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	729.88
LogP ≤ 5	2.67
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (4S)-5-[[(2S)-1-[[(2S)-3-(1H-imidazol-5-yl)-1-oxo-1-[[(2S)-1-oxo-3,3-diphenyl-1-pyrrolidin-1-ylpropan-2-yl]amino]propan-2-yl]amino]-1-oxobutan-2-yl]amino]-4-(3-methylbutanoylamino)-5-oxopentanoic acid?

The IUPAC name of (4S)-5-[[(2S)-1-[[(2S)-3-(1H-imidazol-5-yl)-1-oxo-1-[[(2S)-1-oxo-3,3-diphenyl-1-pyrrolidin-1-ylpropan-2-yl]amino]propan-2-yl]amino]-1-oxobutan-2-yl]amino]-4-(3-methylbutanoylamino)-5-oxopentanoic acid (CID 170075774) is (4S)-5-[[(2S)-1-[[(2S)-3-(1H-imidazol-5-yl)-1-oxo-1-[[(2S)-1-oxo-3,3-diphenyl-1-pyrrolidin-1-ylpropan-2-yl]amino]propan-2-yl]amino]-1-oxobutan-2-yl]amino]-4-(3-methylbutanoylamino)-5-oxopentanoic acid.

What is the SMILES notation for (4S)-5-[[(2S)-1-[[(2S)-3-(1H-imidazol-5-yl)-1-oxo-1-[[(2S)-1-oxo-3,3-diphenyl-1-pyrrolidin-1-ylpropan-2-yl]amino]propan-2-yl]amino]-1-oxobutan-2-yl]amino]-4-(3-methylbutanoylamino)-5-oxopentanoic acid?

The canonical SMILES for (4S)-5-[[(2S)-1-[[(2S)-3-(1H-imidazol-5-yl)-1-oxo-1-[[(2S)-1-oxo-3,3-diphenyl-1-pyrrolidin-1-ylpropan-2-yl]amino]propan-2-yl]amino]-1-oxobutan-2-yl]amino]-4-(3-methylbutanoylamino)-5-oxopentanoic acid is CC[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)CC(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](C(=O)N1CCCC1)C(c1ccccc1)c1ccccc1.

What is the InChIKey of (4S)-5-[[(2S)-1-[[(2S)-3-(1H-imidazol-5-yl)-1-oxo-1-[[(2S)-1-oxo-3,3-diphenyl-1-pyrrolidin-1-ylpropan-2-yl]amino]propan-2-yl]amino]-1-oxobutan-2-yl]amino]-4-(3-methylbutanoylamino)-5-oxopentanoic acid?

The InChIKey is VBYMRDZNPOZKMB-DDWAFBAVSA-N. The full InChI is InChI=1S/C39H51N7O7/c1-4-29(43-37(51)30(17-18-33(48)49)42-32(47)21-25(2)3)36(50)44-31(22-28-23-40-24-41-28)38(52)45-35(39(53)46-19-11-12-20-46)34(26-13-7-5-8-14-26)27-15-9-6-10-16-27/h5-10,13-16,23-25,29-31,34-35H,4,11-12,17-22H2,1-3H3,(H,40,41)(H,42,47)(H,43,51)(H,44,50)(H,45,52)(H,48,49)/t29-,30-,31-,35-/m0/s1.

What are the key properties of (4S)-5-[[(2S)-1-[[(2S)-3-(1H-imidazol-5-yl)-1-oxo-1-[[(2S)-1-oxo-3,3-diphenyl-1-pyrrolidin-1-ylpropan-2-yl]amino]propan-2-yl]amino]-1-oxobutan-2-yl]amino]-4-(3-methylbutanoylamino)-5-oxopentanoic acid?

(4S)-5-[[(2S)-1-[[(2S)-3-(1H-imidazol-5-yl)-1-oxo-1-[[(2S)-1-oxo-3,3-diphenyl-1-pyrrolidin-1-ylpropan-2-yl]amino]propan-2-yl]amino]-1-oxobutan-2-yl]amino]-4-(3-methylbutanoylamino)-5-oxopentanoic acid has a molecular weight of 729.88 g/mol, XLogP of 2.67, 19 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-5-[[(2S)-1-[[(2S)-3-(1H-imidazol-5-yl)-1-oxo-1-[[(2S)-1-oxo-3,3-diphenyl-1-pyrrolidin-1-ylpropan-2-yl]amino]propan-2-yl]amino]-1-oxobutan-2-yl]amino]-4-(3-methylbutanoylamino)-5-oxopentanoic acid is sourced from PubChem (CID 170075774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).