2-benzyl-3-tert-butylsulfonyl-N-[(2S)-1-[[(2S,3S,5S)-1-cyclohexyl-3-hydroxy-5-(methanesulfonamidomethyl)-6-methylheptan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]propanamide

C36H59N5O7S2 — CID 14514704

About 2-benzyl-3-tert-butylsulfonyl-N-[(2S)-1-[[(2S,3S,5S)-1-cyclohexyl-3-hydroxy-5-(methanesulfonamidomethyl)-6-methylheptan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]propanamide

2-benzyl-3-tert-butylsulfonyl-N-[(2S)-1-[[(2S,3S,5S)-1-cyclohexyl-3-hydroxy-5-(methanesulfonamidomethyl)-6-methylheptan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]propanamide (PubChem CID 14514704) has the molecular formula C36H59N5O7S2 and a molecular weight of 738.03 g/mol. Its IUPAC name is 2-benzyl-3-tert-butylsulfonyl-N-[(2S)-1-[[(2S,3S,5S)-1-cyclohexyl-3-hydroxy-5-(methanesulfonamidomethyl)-6-methylheptan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]propanamide.

Molecular Properties

• Compound Name: 2-benzyl-3-tert-butylsulfonyl-N-[(2S)-1-[[(2S,3S,5S)-1-cyclohexyl-3-hydroxy-5-(methanesulfonamidomethyl)-6-methylheptan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]propanamide
• PubChem CID: 14514704
• Molecular Formula: C36H59N5O7S2
• Molecular Weight: 738.03 g/mol
• Exact Mass: 737.39
• IUPAC Name: 2-benzyl-3-tert-butylsulfonyl-N-[(2S)-1-[[(2S,3S,5S)-1-cyclohexyl-3-hydroxy-5-(methanesulfonamidomethyl)-6-methylheptan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]propanamide
• SMILES: CC(C)[C@@H](CNS(C)(=O)=O)C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)C(Cc1ccccc1)CS(=O)(=O)C(C)(C)C
• InChI: InChI=1S/C36H59N5O7S2/c1-25(2)28(21-39-49(6,45)46)19-33(42)31(18-27-15-11-8-12-16-27)40-35(44)32(20-30-22-37-24-38-30)41-34(43)29(17-26-13-9-7-10-14-26)23-50(47,48)36(3,4)5/h7,9-10,13-14,22,24-25,27-29,31-33,39,42H,8,11-12,15-21,23H2,1-6H3,(H,37,38)(H,40,44)(H,41,43)/t28-,29?,31+,32+,33+/m1/s1
• InChIKey: YGDMGGIPELTCFM-CKDOAHSESA-N
• XLogP: 3.54
• TPSA: 187.42 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 19
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	738.03
LogP ≤ 5	3.54
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-3-tert-butylsulfonyl-N-[(2S)-1-[[(2S,3S,5S)-1-cyclohexyl-3-hydroxy-5-(methanesulfonamidomethyl)-6-methylheptan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]propanamide?

The IUPAC name of 2-benzyl-3-tert-butylsulfonyl-N-[(2S)-1-[[(2S,3S,5S)-1-cyclohexyl-3-hydroxy-5-(methanesulfonamidomethyl)-6-methylheptan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]propanamide (CID 14514704) is 2-benzyl-3-tert-butylsulfonyl-N-[(2S)-1-[[(2S,3S,5S)-1-cyclohexyl-3-hydroxy-5-(methanesulfonamidomethyl)-6-methylheptan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]propanamide.

What is the SMILES notation for 2-benzyl-3-tert-butylsulfonyl-N-[(2S)-1-[[(2S,3S,5S)-1-cyclohexyl-3-hydroxy-5-(methanesulfonamidomethyl)-6-methylheptan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]propanamide?

The canonical SMILES for 2-benzyl-3-tert-butylsulfonyl-N-[(2S)-1-[[(2S,3S,5S)-1-cyclohexyl-3-hydroxy-5-(methanesulfonamidomethyl)-6-methylheptan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]propanamide is CC(C)[C@@H](CNS(C)(=O)=O)C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)C(Cc1ccccc1)CS(=O)(=O)C(C)(C)C.

What is the InChIKey of 2-benzyl-3-tert-butylsulfonyl-N-[(2S)-1-[[(2S,3S,5S)-1-cyclohexyl-3-hydroxy-5-(methanesulfonamidomethyl)-6-methylheptan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]propanamide?

The InChIKey is YGDMGGIPELTCFM-CKDOAHSESA-N. The full InChI is InChI=1S/C36H59N5O7S2/c1-25(2)28(21-39-49(6,45)46)19-33(42)31(18-27-15-11-8-12-16-27)40-35(44)32(20-30-22-37-24-38-30)41-34(43)29(17-26-13-9-7-10-14-26)23-50(47,48)36(3,4)5/h7,9-10,13-14,22,24-25,27-29,31-33,39,42H,8,11-12,15-21,23H2,1-6H3,(H,37,38)(H,40,44)(H,41,43)/t28-,29?,31+,32+,33+/m1/s1.

What are the key properties of 2-benzyl-3-tert-butylsulfonyl-N-[(2S)-1-[[(2S,3S,5S)-1-cyclohexyl-3-hydroxy-5-(methanesulfonamidomethyl)-6-methylheptan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]propanamide?

2-benzyl-3-tert-butylsulfonyl-N-[(2S)-1-[[(2S,3S,5S)-1-cyclohexyl-3-hydroxy-5-(methanesulfonamidomethyl)-6-methylheptan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]propanamide has a molecular weight of 738.03 g/mol, XLogP of 3.54, 19 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-benzyl-3-tert-butylsulfonyl-N-[(2S)-1-[[(2S,3S,5S)-1-cyclohexyl-3-hydroxy-5-(methanesulfonamidomethyl)-6-methylheptan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]propanamide is sourced from PubChem (CID 14514704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).