(2S)-N-[(2S)-1-[[(2S,3S,4S)-4-amino-1-cyclohexyl-5-cyclopropyl-3-methylpentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-2-benzyl-3-(2-methyl-1-morpholin-4-yl-1-oxopropan-2-yl)sulfonylpropanamide

C39H60N6O6S — CID 59839033

About (2S)-N-[(2S)-1-[[(2S,3S,4S)-4-amino-1-cyclohexyl-5-cyclopropyl-3-methylpentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-2-benzyl-3-(2-methyl-1-morpholin-4-yl-1-oxopropan-2-yl)sulfonylpropanamide

(2S)-N-[(2S)-1-[[(2S,3S,4S)-4-amino-1-cyclohexyl-5-cyclopropyl-3-methylpentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-2-benzyl-3-(2-methyl-1-morpholin-4-yl-1-oxopropan-2-yl)sulfonylpropanamide (PubChem CID 59839033) has the molecular formula C39H60N6O6S and a molecular weight of 741.01 g/mol. Its IUPAC name is (2S)-N-[(2S)-1-[[(2S,3S,4S)-4-amino-1-cyclohexyl-5-cyclopropyl-3-methylpentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-2-benzyl-3-(2-methyl-1-morpholin-4-yl-1-oxopropan-2-yl)sulfonylpropanamide.

Molecular Properties

• Compound Name: (2S)-N-[(2S)-1-[[(2S,3S,4S)-4-amino-1-cyclohexyl-5-cyclopropyl-3-methylpentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-2-benzyl-3-(2-methyl-1-morpholin-4-yl-1-oxopropan-2-yl)sulfonylpropanamide
• PubChem CID: 59839033
• Molecular Formula: C39H60N6O6S
• Molecular Weight: 741.01 g/mol
• Exact Mass: 740.43
• IUPAC Name: (2S)-N-[(2S)-1-[[(2S,3S,4S)-4-amino-1-cyclohexyl-5-cyclopropyl-3-methylpentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-2-benzyl-3-(2-methyl-1-morpholin-4-yl-1-oxopropan-2-yl)sulfonylpropanamide
• SMILES: C[C@H]([C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)CS(=O)(=O)C(C)(C)C(=O)N1CCOCC1)[C@@H](N)CC1CC1
• InChI: InChI=1S/C39H60N6O6S/c1-27(33(40)21-30-14-15-30)34(22-29-12-8-5-9-13-29)43-37(47)35(23-32-24-41-26-42-32)44-36(46)31(20-28-10-6-4-7-11-28)25-52(49,50)39(2,3)38(48)45-16-18-51-19-17-45/h4,6-7,10-11,24,26-27,29-31,33-35H,5,8-9,12-23,25,40H2,1-3H3,(H,41,42)(H,43,47)(H,44,46)/t27-,31+,33-,34-,35-/m0/s1
• InChIKey: NDAGRVNTZYWUSP-OYWTUCQVSA-N
• XLogP: 3.57
• TPSA: 176.58 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 18
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	741.01
LogP ≤ 5	3.57
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S)-1-[[(2S,3S,4S)-4-amino-1-cyclohexyl-5-cyclopropyl-3-methylpentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-2-benzyl-3-(2-methyl-1-morpholin-4-yl-1-oxopropan-2-yl)sulfonylpropanamide?

The IUPAC name of (2S)-N-[(2S)-1-[[(2S,3S,4S)-4-amino-1-cyclohexyl-5-cyclopropyl-3-methylpentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-2-benzyl-3-(2-methyl-1-morpholin-4-yl-1-oxopropan-2-yl)sulfonylpropanamide (CID 59839033) is (2S)-N-[(2S)-1-[[(2S,3S,4S)-4-amino-1-cyclohexyl-5-cyclopropyl-3-methylpentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-2-benzyl-3-(2-methyl-1-morpholin-4-yl-1-oxopropan-2-yl)sulfonylpropanamide.

What is the SMILES notation for (2S)-N-[(2S)-1-[[(2S,3S,4S)-4-amino-1-cyclohexyl-5-cyclopropyl-3-methylpentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-2-benzyl-3-(2-methyl-1-morpholin-4-yl-1-oxopropan-2-yl)sulfonylpropanamide?

The canonical SMILES for (2S)-N-[(2S)-1-[[(2S,3S,4S)-4-amino-1-cyclohexyl-5-cyclopropyl-3-methylpentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-2-benzyl-3-(2-methyl-1-morpholin-4-yl-1-oxopropan-2-yl)sulfonylpropanamide is C[C@H]([C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)CS(=O)(=O)C(C)(C)C(=O)N1CCOCC1)[C@@H](N)CC1CC1.

What is the InChIKey of (2S)-N-[(2S)-1-[[(2S,3S,4S)-4-amino-1-cyclohexyl-5-cyclopropyl-3-methylpentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-2-benzyl-3-(2-methyl-1-morpholin-4-yl-1-oxopropan-2-yl)sulfonylpropanamide?

The InChIKey is NDAGRVNTZYWUSP-OYWTUCQVSA-N. The full InChI is InChI=1S/C39H60N6O6S/c1-27(33(40)21-30-14-15-30)34(22-29-12-8-5-9-13-29)43-37(47)35(23-32-24-41-26-42-32)44-36(46)31(20-28-10-6-4-7-11-28)25-52(49,50)39(2,3)38(48)45-16-18-51-19-17-45/h4,6-7,10-11,24,26-27,29-31,33-35H,5,8-9,12-23,25,40H2,1-3H3,(H,41,42)(H,43,47)(H,44,46)/t27-,31+,33-,34-,35-/m0/s1.

What are the key properties of (2S)-N-[(2S)-1-[[(2S,3S,4S)-4-amino-1-cyclohexyl-5-cyclopropyl-3-methylpentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-2-benzyl-3-(2-methyl-1-morpholin-4-yl-1-oxopropan-2-yl)sulfonylpropanamide?

(2S)-N-[(2S)-1-[[(2S,3S,4S)-4-amino-1-cyclohexyl-5-cyclopropyl-3-methylpentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-2-benzyl-3-(2-methyl-1-morpholin-4-yl-1-oxopropan-2-yl)sulfonylpropanamide has a molecular weight of 741.01 g/mol, XLogP of 3.57, 18 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(2S)-1-[[(2S,3S,4S)-4-amino-1-cyclohexyl-5-cyclopropyl-3-methylpentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-2-benzyl-3-(2-methyl-1-morpholin-4-yl-1-oxopropan-2-yl)sulfonylpropanamide is sourced from PubChem (CID 59839033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).