2-(aminomethyl)-2-benzyl-N-[(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]-3-phenylpropanamide

C39H55N5O3 — CID 22847770

About 2-(aminomethyl)-2-benzyl-N-[(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]-3-phenylpropanamide

2-(aminomethyl)-2-benzyl-N-[(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]-3-phenylpropanamide (PubChem CID 22847770) has the molecular formula C39H55N5O3 and a molecular weight of 641.90 g/mol. Its IUPAC name is 2-(aminomethyl)-2-benzyl-N-[(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]-3-phenylpropanamide.

Molecular Properties

• Compound Name: 2-(aminomethyl)-2-benzyl-N-[(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]-3-phenylpropanamide
• PubChem CID: 22847770
• Molecular Formula: C39H55N5O3
• Molecular Weight: 641.90 g/mol
• Exact Mass: 641.43
• IUPAC Name: 2-(aminomethyl)-2-benzyl-N-[(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]-3-phenylpropanamide
• SMILES: C=C[C@@H](C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)C(CN)(Cc1ccccc1)Cc1ccccc1)C(C)C
• InChI: InChI=1S/C39H55N5O3/c1-4-32(28(2)3)21-36(45)34(20-29-14-8-5-9-15-29)43-37(46)35(22-33-25-41-27-42-33)44-38(47)39(26-40,23-30-16-10-6-11-17-30)24-31-18-12-7-13-19-31/h4,6-7,10-13,16-19,25,27-29,32,34-36,45H,1,5,8-9,14-15,20-24,26,40H2,2-3H3,(H,41,42)(H,43,46)(H,44,47)/t32-,34-,35-,36-/m0/s1
• InChIKey: ILHQDNORYOXMHH-ZYXDSXQBSA-N
• XLogP: 5.53
• TPSA: 133.13 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 5
• Rotatable Bonds: 18
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	641.90
LogP ≤ 5	5.53
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(aminomethyl)-2-benzyl-N-[(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]-3-phenylpropanamide?

The IUPAC name of 2-(aminomethyl)-2-benzyl-N-[(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]-3-phenylpropanamide (CID 22847770) is 2-(aminomethyl)-2-benzyl-N-[(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]-3-phenylpropanamide.

What is the SMILES notation for 2-(aminomethyl)-2-benzyl-N-[(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]-3-phenylpropanamide?

The canonical SMILES for 2-(aminomethyl)-2-benzyl-N-[(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]-3-phenylpropanamide is C=C[C@@H](C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)C(CN)(Cc1ccccc1)Cc1ccccc1)C(C)C.

What is the InChIKey of 2-(aminomethyl)-2-benzyl-N-[(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]-3-phenylpropanamide?

The InChIKey is ILHQDNORYOXMHH-ZYXDSXQBSA-N. The full InChI is InChI=1S/C39H55N5O3/c1-4-32(28(2)3)21-36(45)34(20-29-14-8-5-9-15-29)43-37(46)35(22-33-25-41-27-42-33)44-38(47)39(26-40,23-30-16-10-6-11-17-30)24-31-18-12-7-13-19-31/h4,6-7,10-13,16-19,25,27-29,32,34-36,45H,1,5,8-9,14-15,20-24,26,40H2,2-3H3,(H,41,42)(H,43,46)(H,44,47)/t32-,34-,35-,36-/m0/s1.

What are the key properties of 2-(aminomethyl)-2-benzyl-N-[(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]-3-phenylpropanamide?

2-(aminomethyl)-2-benzyl-N-[(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]-3-phenylpropanamide has a molecular weight of 641.90 g/mol, XLogP of 5.53, 18 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(aminomethyl)-2-benzyl-N-[(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]-3-phenylpropanamide is sourced from PubChem (CID 22847770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).