(2S)-N-[(2S)-1-[[(2S)-1-(furan-2-yl)-4-methyl-1-oxopentan-2-yl]amino]-3-methoxy-1-oxopropan-2-yl]-2-[(4-methylphenyl)sulfonylamino]-N'-(2-methylpropyl)butanediamide

C29H42N4O8S — CID 162657894

About (2S)-N-[(2S)-1-[[(2S)-1-(furan-2-yl)-4-methyl-1-oxopentan-2-yl]amino]-3-methoxy-1-oxopropan-2-yl]-2-[(4-methylphenyl)sulfonylamino]-N'-(2-methylpropyl)butanediamide

(2S)-N-[(2S)-1-[[(2S)-1-(furan-2-yl)-4-methyl-1-oxopentan-2-yl]amino]-3-methoxy-1-oxopropan-2-yl]-2-[(4-methylphenyl)sulfonylamino]-N'-(2-methylpropyl)butanediamide (PubChem CID 162657894) has the molecular formula C29H42N4O8S and a molecular weight of 606.74 g/mol. Its IUPAC name is (2S)-N-[(2S)-1-[[(2S)-1-(furan-2-yl)-4-methyl-1-oxopentan-2-yl]amino]-3-methoxy-1-oxopropan-2-yl]-2-[(4-methylphenyl)sulfonylamino]-N'-(2-methylpropyl)butanediamide.

Molecular Properties

• Compound Name: (2S)-N-[(2S)-1-[[(2S)-1-(furan-2-yl)-4-methyl-1-oxopentan-2-yl]amino]-3-methoxy-1-oxopropan-2-yl]-2-[(4-methylphenyl)sulfonylamino]-N'-(2-methylpropyl)butanediamide
• PubChem CID: 162657894
• Molecular Formula: C29H42N4O8S
• Molecular Weight: 606.74 g/mol
• Exact Mass: 606.27
• IUPAC Name: (2S)-N-[(2S)-1-[[(2S)-1-(furan-2-yl)-4-methyl-1-oxopentan-2-yl]amino]-3-methoxy-1-oxopropan-2-yl]-2-[(4-methylphenyl)sulfonylamino]-N'-(2-methylpropyl)butanediamide
• SMILES: COC[C@H](NC(=O)[C@H](CC(=O)NCC(C)C)NS(=O)(=O)c1ccc(C)cc1)C(=O)N[C@@H](CC(C)C)C(=O)c1ccco1
• InChI: InChI=1S/C29H42N4O8S/c1-18(2)14-22(27(35)25-8-7-13-41-25)31-29(37)24(17-40-6)32-28(36)23(15-26(34)30-16-19(3)4)33-42(38,39)21-11-9-20(5)10-12-21/h7-13,18-19,22-24,33H,14-17H2,1-6H3,(H,30,34)(H,31,37)(H,32,36)/t22-,23-,24-/m0/s1
• InChIKey: GLQZDBMGKHLBTH-HJOGWXRNSA-N
• XLogP: 1.94
• TPSA: 172.91 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 17
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	606.74
LogP ≤ 5	1.94
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S)-1-[[(2S)-1-(furan-2-yl)-4-methyl-1-oxopentan-2-yl]amino]-3-methoxy-1-oxopropan-2-yl]-2-[(4-methylphenyl)sulfonylamino]-N'-(2-methylpropyl)butanediamide?

The IUPAC name of (2S)-N-[(2S)-1-[[(2S)-1-(furan-2-yl)-4-methyl-1-oxopentan-2-yl]amino]-3-methoxy-1-oxopropan-2-yl]-2-[(4-methylphenyl)sulfonylamino]-N'-(2-methylpropyl)butanediamide (CID 162657894) is (2S)-N-[(2S)-1-[[(2S)-1-(furan-2-yl)-4-methyl-1-oxopentan-2-yl]amino]-3-methoxy-1-oxopropan-2-yl]-2-[(4-methylphenyl)sulfonylamino]-N'-(2-methylpropyl)butanediamide.

What is the SMILES notation for (2S)-N-[(2S)-1-[[(2S)-1-(furan-2-yl)-4-methyl-1-oxopentan-2-yl]amino]-3-methoxy-1-oxopropan-2-yl]-2-[(4-methylphenyl)sulfonylamino]-N'-(2-methylpropyl)butanediamide?

The canonical SMILES for (2S)-N-[(2S)-1-[[(2S)-1-(furan-2-yl)-4-methyl-1-oxopentan-2-yl]amino]-3-methoxy-1-oxopropan-2-yl]-2-[(4-methylphenyl)sulfonylamino]-N'-(2-methylpropyl)butanediamide is COC[C@H](NC(=O)[C@H](CC(=O)NCC(C)C)NS(=O)(=O)c1ccc(C)cc1)C(=O)N[C@@H](CC(C)C)C(=O)c1ccco1.

What is the InChIKey of (2S)-N-[(2S)-1-[[(2S)-1-(furan-2-yl)-4-methyl-1-oxopentan-2-yl]amino]-3-methoxy-1-oxopropan-2-yl]-2-[(4-methylphenyl)sulfonylamino]-N'-(2-methylpropyl)butanediamide?

The InChIKey is GLQZDBMGKHLBTH-HJOGWXRNSA-N. The full InChI is InChI=1S/C29H42N4O8S/c1-18(2)14-22(27(35)25-8-7-13-41-25)31-29(37)24(17-40-6)32-28(36)23(15-26(34)30-16-19(3)4)33-42(38,39)21-11-9-20(5)10-12-21/h7-13,18-19,22-24,33H,14-17H2,1-6H3,(H,30,34)(H,31,37)(H,32,36)/t22-,23-,24-/m0/s1.

What are the key properties of (2S)-N-[(2S)-1-[[(2S)-1-(furan-2-yl)-4-methyl-1-oxopentan-2-yl]amino]-3-methoxy-1-oxopropan-2-yl]-2-[(4-methylphenyl)sulfonylamino]-N'-(2-methylpropyl)butanediamide?

(2S)-N-[(2S)-1-[[(2S)-1-(furan-2-yl)-4-methyl-1-oxopentan-2-yl]amino]-3-methoxy-1-oxopropan-2-yl]-2-[(4-methylphenyl)sulfonylamino]-N'-(2-methylpropyl)butanediamide has a molecular weight of 606.74 g/mol, XLogP of 1.94, 17 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)-1-(furan-2-yl)-4-methyl-1-oxopentan-2-yl]amino]-3-methoxy-1-oxopropan-2-yl]-2-[(4-methylphenyl)sulfonylamino]-N'-(2-methylpropyl)butanediamide is sourced from PubChem (CID 162657894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).