(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

C30H44N4O8S — CID 162661104

IUPAC(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
SMILESCOC[C@H](NC(=O)[C@H](CC(=O)NCCC(C)C)NS(=O)(=O)c1ccc(C)cc1)C(=O)N[C@@H](CC(C)C)C(=O)c1ccco1
InChIInChI=1S/C30H44N4O8S/c1-19(2)13-14-31-27(35)17-24(34-43(39,40)22-11-9-21(5)10-12-22)29(37)33-25(18-41-6)30(38)32-23(16-20(3)4)28(36)26-8-7-15-42-26/h7-12,15,19-20,23-25,34H,13-14,16-18H2,1-6H3,(H,31,35)(H,32,38)(H,33,37)/t23-,24-,25-/m0/s1
InChIKeyQTMKODQGPXZTDL-SDHOMARFSA-N
MW620.77 g/mol
LogP2.33
Rot. Bonds18

About (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

(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 (PubChem CID 162661104) has the molecular formula C30H44N4O8S and a molecular weight of 620.77 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]-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]-3-methoxy-1-oxopropan-2-yl]-N'-(3-methylbutyl)-2-[(4-methylphenyl)sulfonylamino]butanediamide
PubChem CID162661104
Molecular FormulaC30H44N4O8S
Molecular Weight620.77 g/mol
Exact Mass620.29
IUPAC Name(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
SMILESCOC[C@H](NC(=O)[C@H](CC(=O)NCCC(C)C)NS(=O)(=O)c1ccc(C)cc1)C(=O)N[C@@H](CC(C)C)C(=O)c1ccco1
InChIInChI=1S/C30H44N4O8S/c1-19(2)13-14-31-27(35)17-24(34-43(39,40)22-11-9-21(5)10-12-22)29(37)33-25(18-41-6)30(38)32-23(16-20(3)4)28(36)26-8-7-15-42-26/h7-12,15,19-20,23-25,34H,13-14,16-18H2,1-6H3,(H,31,35)(H,32,38)(H,33,37)/t23-,24-,25-/m0/s1
InChIKeyQTMKODQGPXZTDL-SDHOMARFSA-N
XLogP2.33
TPSA172.91 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds18
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500620.77
LogP ≤ 52.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze (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 with MolForge

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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]-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]-3-methoxy-1-oxopropan-2-yl]-N'-(3-methylbutyl)-2-[(4-methylphenyl)sulfonylamino]butanediamide (CID 162661104) is (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.
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]-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]-3-methoxy-1-oxopropan-2-yl]-N'-(3-methylbutyl)-2-[(4-methylphenyl)sulfonylamino]butanediamide is COC[C@H](NC(=O)[C@H](CC(=O)NCCC(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]-N'-(3-methylbutyl)-2-[(4-methylphenyl)sulfonylamino]butanediamide?
The InChIKey is QTMKODQGPXZTDL-SDHOMARFSA-N. The full InChI is InChI=1S/C30H44N4O8S/c1-19(2)13-14-31-27(35)17-24(34-43(39,40)22-11-9-21(5)10-12-22)29(37)33-25(18-41-6)30(38)32-23(16-20(3)4)28(36)26-8-7-15-42-26/h7-12,15,19-20,23-25,34H,13-14,16-18H2,1-6H3,(H,31,35)(H,32,38)(H,33,37)/t23-,24-,25-/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]-N'-(3-methylbutyl)-2-[(4-methylphenyl)sulfonylamino]butanediamide?
(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 has a molecular weight of 620.77 g/mol, XLogP of 2.33, 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)-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 is sourced from PubChem (CID 162661104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).