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

C29H42N4O7S — CID 162665429

IUPAC(2S)-N-[(2S)-1-[[(2S)-1-(furan-2-yl)-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]-N'-(3-methylbutyl)-2-[(4-methylphenyl)sulfonylamino]butanediamide
SMILESCc1ccc(S(=O)(=O)N[C@@H](CC(=O)NCCC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)c2ccco2)cc1
InChIInChI=1S/C29H42N4O7S/c1-18(2)13-14-30-26(34)17-24(33-41(38,39)22-11-9-20(5)10-12-22)29(37)31-21(6)28(36)32-23(16-19(3)4)27(35)25-8-7-15-40-25/h7-12,15,18-19,21,23-24,33H,13-14,16-17H2,1-6H3,(H,30,34)(H,31,37)(H,32,36)/t21-,23-,24-/m0/s1
InChIKeyQHNKYUQDWVFZBK-XWGVYQGASA-N
MW590.74 g/mol
LogP2.71
Rot. Bonds16

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

(2S)-N-[(2S)-1-[[(2S)-1-(furan-2-yl)-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]-N'-(3-methylbutyl)-2-[(4-methylphenyl)sulfonylamino]butanediamide (PubChem CID 162665429) has the molecular formula C29H42N4O7S and a molecular weight of 590.74 g/mol. Its IUPAC name is (2S)-N-[(2S)-1-[[(2S)-1-(furan-2-yl)-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]-N'-(3-methylbutyl)-2-[(4-methylphenyl)sulfonylamino]butanediamide.

Molecular Properties

Compound Name(2S)-N-[(2S)-1-[[(2S)-1-(furan-2-yl)-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]-N'-(3-methylbutyl)-2-[(4-methylphenyl)sulfonylamino]butanediamide
PubChem CID162665429
Molecular FormulaC29H42N4O7S
Molecular Weight590.74 g/mol
Exact Mass590.28
IUPAC Name(2S)-N-[(2S)-1-[[(2S)-1-(furan-2-yl)-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]-N'-(3-methylbutyl)-2-[(4-methylphenyl)sulfonylamino]butanediamide
SMILESCc1ccc(S(=O)(=O)N[C@@H](CC(=O)NCCC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)c2ccco2)cc1
InChIInChI=1S/C29H42N4O7S/c1-18(2)13-14-30-26(34)17-24(33-41(38,39)22-11-9-20(5)10-12-22)29(37)31-21(6)28(36)32-23(16-19(3)4)27(35)25-8-7-15-40-25/h7-12,15,18-19,21,23-24,33H,13-14,16-17H2,1-6H3,(H,30,34)(H,31,37)(H,32,36)/t21-,23-,24-/m0/s1
InChIKeyQHNKYUQDWVFZBK-XWGVYQGASA-N
XLogP2.71
TPSA163.68 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500590.74
LogP ≤ 52.71
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze (2S)-N-[(2S)-1-[[(2S)-1-(furan-2-yl)-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]-N'-(3-methylbutyl)-2-[(4-methylphenyl)sulfonylamino]butanediamide with MolForge

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Related Compounds

(2S)-N-[(2S)-1-[[(2S)-1-(furan-2-yl)-4-methyl-1-oxopentan-2-yl]amino]-3-methoxy-1-oxopropan-2-yl]-N'-(3-methylbutyl)-2-[(4-methylphenyl)sulfonylamino]butanediamide
CID 162661104
(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
(2S)-2-[[(2S)-4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoyl]amino]-3-phenylpropanoic acid
CID 67632611
(2R)-N-benzyl-4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanamide
CID 9336999
4-methyl-2-[(4-methylphenyl)sulfonylamino]-N-propylpentanamide
CID 18104806
(2S)-4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanamide
CID 8897361
N-[1-(furan-2-yl)-3-methylbutyl]-4-methylbenzenesulfonamide
CID 15174185
3-(furan-2-yl)-3-[(4-methoxyphenyl)sulfonylamino]-N-(3-methylbutyl)propanamide
CID 4570118
2-[(4-methylphenyl)sulfonylamino]-4-(2-methylpropylamino)-4-oxobutanoic acid
CID 175151237
N-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanamide
CID 25161941
benzyl (2R)-4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoate
CID 12819533
(2R)-2-[(4-methylphenyl)sulfonylamino]-N,N'-dipropylpentanediamide
CID 7126519

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]-1-oxopropan-2-yl]-N'-(3-methylbutyl)-2-[(4-methylphenyl)sulfonylamino]butanediamide?
The IUPAC name of (2S)-N-[(2S)-1-[[(2S)-1-(furan-2-yl)-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]-N'-(3-methylbutyl)-2-[(4-methylphenyl)sulfonylamino]butanediamide (CID 162665429) is (2S)-N-[(2S)-1-[[(2S)-1-(furan-2-yl)-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]-N'-(3-methylbutyl)-2-[(4-methylphenyl)sulfonylamino]butanediamide.
What is the SMILES notation for (2S)-N-[(2S)-1-[[(2S)-1-(furan-2-yl)-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]-N'-(3-methylbutyl)-2-[(4-methylphenyl)sulfonylamino]butanediamide?
The canonical SMILES for (2S)-N-[(2S)-1-[[(2S)-1-(furan-2-yl)-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]-N'-(3-methylbutyl)-2-[(4-methylphenyl)sulfonylamino]butanediamide is Cc1ccc(S(=O)(=O)N[C@@H](CC(=O)NCCC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)c2ccco2)cc1.
What is the InChIKey of (2S)-N-[(2S)-1-[[(2S)-1-(furan-2-yl)-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]-N'-(3-methylbutyl)-2-[(4-methylphenyl)sulfonylamino]butanediamide?
The InChIKey is QHNKYUQDWVFZBK-XWGVYQGASA-N. The full InChI is InChI=1S/C29H42N4O7S/c1-18(2)13-14-30-26(34)17-24(33-41(38,39)22-11-9-20(5)10-12-22)29(37)31-21(6)28(36)32-23(16-19(3)4)27(35)25-8-7-15-40-25/h7-12,15,18-19,21,23-24,33H,13-14,16-17H2,1-6H3,(H,30,34)(H,31,37)(H,32,36)/t21-,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]-1-oxopropan-2-yl]-N'-(3-methylbutyl)-2-[(4-methylphenyl)sulfonylamino]butanediamide?
(2S)-N-[(2S)-1-[[(2S)-1-(furan-2-yl)-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]-N'-(3-methylbutyl)-2-[(4-methylphenyl)sulfonylamino]butanediamide has a molecular weight of 590.74 g/mol, XLogP of 2.71, 16 rotatable bonds, 4 hydrogen bond donors, and 7 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]-1-oxopropan-2-yl]-N'-(3-methylbutyl)-2-[(4-methylphenyl)sulfonylamino]butanediamide is sourced from PubChem (CID 162665429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).