(2S)-2-[3-(4-aminophenyl)prop-2-enoylamino]-N-[(2S)-1-[[(2S,3S,5S)-1-cyclohexyl-5-ethyl-3-hydroxy-6-methylheptan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-3-phenylpropanamide

C40H56N6O4 — CID 67876503

About (2S)-2-[3-(4-aminophenyl)prop-2-enoylamino]-N-[(2S)-1-[[(2S,3S,5S)-1-cyclohexyl-5-ethyl-3-hydroxy-6-methylheptan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-3-phenylpropanamide

(2S)-2-[3-(4-aminophenyl)prop-2-enoylamino]-N-[(2S)-1-[[(2S,3S,5S)-1-cyclohexyl-5-ethyl-3-hydroxy-6-methylheptan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-3-phenylpropanamide (PubChem CID 67876503) has the molecular formula C40H56N6O4 and a molecular weight of 684.93 g/mol. Its IUPAC name is (2S)-2-[3-(4-aminophenyl)prop-2-enoylamino]-N-[(2S)-1-[[(2S,3S,5S)-1-cyclohexyl-5-ethyl-3-hydroxy-6-methylheptan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-3-phenylpropanamide.

Molecular Properties

• Compound Name: (2S)-2-[3-(4-aminophenyl)prop-2-enoylamino]-N-[(2S)-1-[[(2S,3S,5S)-1-cyclohexyl-5-ethyl-3-hydroxy-6-methylheptan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-3-phenylpropanamide
• PubChem CID: 67876503
• Molecular Formula: C40H56N6O4
• Molecular Weight: 684.93 g/mol
• Exact Mass: 684.44
• IUPAC Name: (2S)-2-[3-(4-aminophenyl)prop-2-enoylamino]-N-[(2S)-1-[[(2S,3S,5S)-1-cyclohexyl-5-ethyl-3-hydroxy-6-methylheptan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-3-phenylpropanamide
• SMILES: CC[C@@H](C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)C=Cc1ccc(N)cc1)C(C)C
• InChI: InChI=1S/C40H56N6O4/c1-4-31(27(2)3)23-37(47)34(21-29-11-7-5-8-12-29)45-40(50)36(24-33-25-42-26-43-33)46-39(49)35(22-30-13-9-6-10-14-30)44-38(48)20-17-28-15-18-32(41)19-16-28/h6,9-10,13-20,25-27,29,31,34-37,47H,4-5,7-8,11-12,21-24,41H2,1-3H3,(H,42,43)(H,44,48)(H,45,50)(H,46,49)/t31-,34-,35-,36-,37-/m0/s1
• InChIKey: QDCHJTCAYOSTGK-IORVCBSESA-N
• XLogP: 5.35
• TPSA: 162.23 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 6
• Rotatable Bonds: 18
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	684.93
LogP ≤ 5	5.35
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[3-(4-aminophenyl)prop-2-enoylamino]-N-[(2S)-1-[[(2S,3S,5S)-1-cyclohexyl-5-ethyl-3-hydroxy-6-methylheptan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-3-phenylpropanamide?

The IUPAC name of (2S)-2-[3-(4-aminophenyl)prop-2-enoylamino]-N-[(2S)-1-[[(2S,3S,5S)-1-cyclohexyl-5-ethyl-3-hydroxy-6-methylheptan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-3-phenylpropanamide (CID 67876503) is (2S)-2-[3-(4-aminophenyl)prop-2-enoylamino]-N-[(2S)-1-[[(2S,3S,5S)-1-cyclohexyl-5-ethyl-3-hydroxy-6-methylheptan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-3-phenylpropanamide.

What is the SMILES notation for (2S)-2-[3-(4-aminophenyl)prop-2-enoylamino]-N-[(2S)-1-[[(2S,3S,5S)-1-cyclohexyl-5-ethyl-3-hydroxy-6-methylheptan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-3-phenylpropanamide?

The canonical SMILES for (2S)-2-[3-(4-aminophenyl)prop-2-enoylamino]-N-[(2S)-1-[[(2S,3S,5S)-1-cyclohexyl-5-ethyl-3-hydroxy-6-methylheptan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-3-phenylpropanamide is CC[C@@H](C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)C=Cc1ccc(N)cc1)C(C)C.

What is the InChIKey of (2S)-2-[3-(4-aminophenyl)prop-2-enoylamino]-N-[(2S)-1-[[(2S,3S,5S)-1-cyclohexyl-5-ethyl-3-hydroxy-6-methylheptan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-3-phenylpropanamide?

The InChIKey is QDCHJTCAYOSTGK-IORVCBSESA-N. The full InChI is InChI=1S/C40H56N6O4/c1-4-31(27(2)3)23-37(47)34(21-29-11-7-5-8-12-29)45-40(50)36(24-33-25-42-26-43-33)46-39(49)35(22-30-13-9-6-10-14-30)44-38(48)20-17-28-15-18-32(41)19-16-28/h6,9-10,13-20,25-27,29,31,34-37,47H,4-5,7-8,11-12,21-24,41H2,1-3H3,(H,42,43)(H,44,48)(H,45,50)(H,46,49)/t31-,34-,35-,36-,37-/m0/s1.

What are the key properties of (2S)-2-[3-(4-aminophenyl)prop-2-enoylamino]-N-[(2S)-1-[[(2S,3S,5S)-1-cyclohexyl-5-ethyl-3-hydroxy-6-methylheptan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-3-phenylpropanamide?

(2S)-2-[3-(4-aminophenyl)prop-2-enoylamino]-N-[(2S)-1-[[(2S,3S,5S)-1-cyclohexyl-5-ethyl-3-hydroxy-6-methylheptan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-3-phenylpropanamide has a molecular weight of 684.93 g/mol, XLogP of 5.35, 18 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[3-(4-aminophenyl)prop-2-enoylamino]-N-[(2S)-1-[[(2S,3S,5S)-1-cyclohexyl-5-ethyl-3-hydroxy-6-methylheptan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-3-phenylpropanamide is sourced from PubChem (CID 67876503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).