(2S)-2-[(3S)-3-benzyl-4-[[(2S)-1-[[(2S,3S,5S)-1-cyclohexyl-3-hydroxy-5-propan-2-ylhept-6-en-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-4-oxobutanoyl]pyrrolidine-1-carboxylic acid

C38H55N5O6 — CID 67876443

About (2S)-2-[(3S)-3-benzyl-4-[[(2S)-1-[[(2S,3S,5S)-1-cyclohexyl-3-hydroxy-5-propan-2-ylhept-6-en-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-4-oxobutanoyl]pyrrolidine-1-carboxylic acid

(2S)-2-[(3S)-3-benzyl-4-[[(2S)-1-[[(2S,3S,5S)-1-cyclohexyl-3-hydroxy-5-propan-2-ylhept-6-en-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-4-oxobutanoyl]pyrrolidine-1-carboxylic acid (PubChem CID 67876443) has the molecular formula C38H55N5O6 and a molecular weight of 677.89 g/mol. Its IUPAC name is (2S)-2-[(3S)-3-benzyl-4-[[(2S)-1-[[(2S,3S,5S)-1-cyclohexyl-3-hydroxy-5-propan-2-ylhept-6-en-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-4-oxobutanoyl]pyrrolidine-1-carboxylic acid.

Molecular Properties

• Compound Name: (2S)-2-[(3S)-3-benzyl-4-[[(2S)-1-[[(2S,3S,5S)-1-cyclohexyl-3-hydroxy-5-propan-2-ylhept-6-en-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-4-oxobutanoyl]pyrrolidine-1-carboxylic acid
• PubChem CID: 67876443
• Molecular Formula: C38H55N5O6
• Molecular Weight: 677.89 g/mol
• Exact Mass: 677.42
• IUPAC Name: (2S)-2-[(3S)-3-benzyl-4-[[(2S)-1-[[(2S,3S,5S)-1-cyclohexyl-3-hydroxy-5-propan-2-ylhept-6-en-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-4-oxobutanoyl]pyrrolidine-1-carboxylic acid
• SMILES: C=CC(C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(=O)[C@@H]1CCCN1C(=O)O)Cc1ccccc1)C(C)C
• InChI: InChI=1S/C38H55N5O6/c1-4-28(25(2)3)20-34(44)31(19-27-14-9-6-10-15-27)41-37(47)32(22-30-23-39-24-40-30)42-36(46)29(18-26-12-7-5-8-13-26)21-35(45)33-16-11-17-43(33)38(48)49/h4-5,7-8,12-13,23-25,27-29,31-34,44H,1,6,9-11,14-22H2,2-3H3,(H,39,40)(H,41,47)(H,42,46)(H,48,49)/t28?,29-,31-,32-,33-,34-/m0/s1
• InChIKey: OWAROINBYSQNGN-HTAUMOJPSA-N
• XLogP: 5.06
• TPSA: 164.72 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 18
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	677.89
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3S)-3-benzyl-4-[[(2S)-1-[[(2S,3S,5S)-1-cyclohexyl-3-hydroxy-5-propan-2-ylhept-6-en-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-4-oxobutanoyl]pyrrolidine-1-carboxylic acid?

The IUPAC name of (2S)-2-[(3S)-3-benzyl-4-[[(2S)-1-[[(2S,3S,5S)-1-cyclohexyl-3-hydroxy-5-propan-2-ylhept-6-en-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-4-oxobutanoyl]pyrrolidine-1-carboxylic acid (CID 67876443) is (2S)-2-[(3S)-3-benzyl-4-[[(2S)-1-[[(2S,3S,5S)-1-cyclohexyl-3-hydroxy-5-propan-2-ylhept-6-en-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-4-oxobutanoyl]pyrrolidine-1-carboxylic acid.

What is the SMILES notation for (2S)-2-[(3S)-3-benzyl-4-[[(2S)-1-[[(2S,3S,5S)-1-cyclohexyl-3-hydroxy-5-propan-2-ylhept-6-en-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-4-oxobutanoyl]pyrrolidine-1-carboxylic acid?

The canonical SMILES for (2S)-2-[(3S)-3-benzyl-4-[[(2S)-1-[[(2S,3S,5S)-1-cyclohexyl-3-hydroxy-5-propan-2-ylhept-6-en-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-4-oxobutanoyl]pyrrolidine-1-carboxylic acid is C=CC(C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(=O)[C@@H]1CCCN1C(=O)O)Cc1ccccc1)C(C)C.

What is the InChIKey of (2S)-2-[(3S)-3-benzyl-4-[[(2S)-1-[[(2S,3S,5S)-1-cyclohexyl-3-hydroxy-5-propan-2-ylhept-6-en-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-4-oxobutanoyl]pyrrolidine-1-carboxylic acid?

The InChIKey is OWAROINBYSQNGN-HTAUMOJPSA-N. The full InChI is InChI=1S/C38H55N5O6/c1-4-28(25(2)3)20-34(44)31(19-27-14-9-6-10-15-27)41-37(47)32(22-30-23-39-24-40-30)42-36(46)29(18-26-12-7-5-8-13-26)21-35(45)33-16-11-17-43(33)38(48)49/h4-5,7-8,12-13,23-25,27-29,31-34,44H,1,6,9-11,14-22H2,2-3H3,(H,39,40)(H,41,47)(H,42,46)(H,48,49)/t28?,29-,31-,32-,33-,34-/m0/s1.

What are the key properties of (2S)-2-[(3S)-3-benzyl-4-[[(2S)-1-[[(2S,3S,5S)-1-cyclohexyl-3-hydroxy-5-propan-2-ylhept-6-en-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-4-oxobutanoyl]pyrrolidine-1-carboxylic acid?

(2S)-2-[(3S)-3-benzyl-4-[[(2S)-1-[[(2S,3S,5S)-1-cyclohexyl-3-hydroxy-5-propan-2-ylhept-6-en-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-4-oxobutanoyl]pyrrolidine-1-carboxylic acid has a molecular weight of 677.89 g/mol, XLogP of 5.06, 18 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(3S)-3-benzyl-4-[[(2S)-1-[[(2S,3S,5S)-1-cyclohexyl-3-hydroxy-5-propan-2-ylhept-6-en-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-4-oxobutanoyl]pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 67876443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).