methyl (2S)-2-[[(2S)-2-[[(2S)-1-[[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]sulfamoylamino]-4-methylpentanoyl]amino]-4-methylpentanoate

C26H50N4O8S — CID 139051832

IUPACmethyl (2S)-2-[[(2S)-2-[[(2S)-1-[[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]sulfamoylamino]-4-methylpentanoyl]amino]-4-methylpentanoate
SMILESCOC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NS(=O)(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)OC
InChIInChI=1S/C26H50N4O8S/c1-15(2)11-19(23(31)27-21(13-17(5)6)25(33)37-9)29-39(35,36)30-20(12-16(3)4)24(32)28-22(14-18(7)8)26(34)38-10/h15-22,29-30H,11-14H2,1-10H3,(H,27,31)(H,28,32)/t19-,20-,21-,22-/m0/s1
InChIKeyZGIJYHZZFCCPTE-CMOCDZPBSA-N
MW578.77 g/mol
LogP1.65
Rot. Bonds18

About methyl (2S)-2-[[(2S)-2-[[(2S)-1-[[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]sulfamoylamino]-4-methylpentanoyl]amino]-4-methylpentanoate

methyl (2S)-2-[[(2S)-2-[[(2S)-1-[[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]sulfamoylamino]-4-methylpentanoyl]amino]-4-methylpentanoate (PubChem CID 139051832) has the molecular formula C26H50N4O8S and a molecular weight of 578.77 g/mol. Its IUPAC name is methyl (2S)-2-[[(2S)-2-[[(2S)-1-[[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]sulfamoylamino]-4-methylpentanoyl]amino]-4-methylpentanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[(2S)-2-[[(2S)-1-[[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]sulfamoylamino]-4-methylpentanoyl]amino]-4-methylpentanoate
PubChem CID139051832
Molecular FormulaC26H50N4O8S
Molecular Weight578.77 g/mol
Exact Mass578.33
IUPAC Namemethyl (2S)-2-[[(2S)-2-[[(2S)-1-[[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]sulfamoylamino]-4-methylpentanoyl]amino]-4-methylpentanoate
SMILESCOC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NS(=O)(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)OC
InChIInChI=1S/C26H50N4O8S/c1-15(2)11-19(23(31)27-21(13-17(5)6)25(33)37-9)29-39(35,36)30-20(12-16(3)4)24(32)28-22(14-18(7)8)26(34)38-10/h15-22,29-30H,11-14H2,1-10H3,(H,27,31)(H,28,32)/t19-,20-,21-,22-/m0/s1
InChIKeyZGIJYHZZFCCPTE-CMOCDZPBSA-N
XLogP1.65
TPSA169.00 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds18
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500578.77
LogP ≤ 51.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze methyl (2S)-2-[[(2S)-2-[[(2S)-1-[[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]sulfamoylamino]-4-methylpentanoyl]amino]-4-methylpentanoate with MolForge

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Launch Full Analysis

Related Compounds

methyl 2-(2-hydroxypropanoylamino)-4-methylpentanoate
CID 85353030
methyl (2R)-2-[(2,2-dichloroacetyl)amino]-4-methylpentanoate
CID 2287365
methyl (2S)-2-[[(2S)-3-hydroxy-2-methylpropanoyl]amino]-4-methylpentanoate
CID 159698118
methyl 2-[(2-amino-4-methylpentanoyl)amino]-4-methylpentanoate
CID 5159380
methyl (2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-4-methylpentanoate;hydrochloride
CID 15598024
2-[[(2S)-1-[[(2S)-1-[[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methylpentanoic acid
CID 10390668
methyl (2S)-2-[[(2S)-3-amino-2-hydroxypropanoyl]amino]-4-methylpentanoate
CID 129012241
methyl (2S)-2-(methoxycarbonylamino)-4-methylpentanoate
CID 14036587
methyl 2-[[(2S)-2,4-dimethylpentanoyl]amino]butanoate
CID 170397026
methyl (2R)-2-(chloroamino)-4-methylpentanoate
CID 59125779
methyl (2R)-2-[[(2S)-2-aminopentanoyl]amino]-4-methylpentanoate
CID 170220008
methyl (2S)-2-[(5-amino-2-methylpentanoyl)amino]-4-methylpentanoate
CID 104685550

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[(2S)-2-[[(2S)-1-[[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]sulfamoylamino]-4-methylpentanoyl]amino]-4-methylpentanoate?
The IUPAC name of methyl (2S)-2-[[(2S)-2-[[(2S)-1-[[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]sulfamoylamino]-4-methylpentanoyl]amino]-4-methylpentanoate (CID 139051832) is methyl (2S)-2-[[(2S)-2-[[(2S)-1-[[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]sulfamoylamino]-4-methylpentanoyl]amino]-4-methylpentanoate.
What is the SMILES notation for methyl (2S)-2-[[(2S)-2-[[(2S)-1-[[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]sulfamoylamino]-4-methylpentanoyl]amino]-4-methylpentanoate?
The canonical SMILES for methyl (2S)-2-[[(2S)-2-[[(2S)-1-[[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]sulfamoylamino]-4-methylpentanoyl]amino]-4-methylpentanoate is COC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NS(=O)(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)OC.
What is the InChIKey of methyl (2S)-2-[[(2S)-2-[[(2S)-1-[[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]sulfamoylamino]-4-methylpentanoyl]amino]-4-methylpentanoate?
The InChIKey is ZGIJYHZZFCCPTE-CMOCDZPBSA-N. The full InChI is InChI=1S/C26H50N4O8S/c1-15(2)11-19(23(31)27-21(13-17(5)6)25(33)37-9)29-39(35,36)30-20(12-16(3)4)24(32)28-22(14-18(7)8)26(34)38-10/h15-22,29-30H,11-14H2,1-10H3,(H,27,31)(H,28,32)/t19-,20-,21-,22-/m0/s1.
What are the key properties of methyl (2S)-2-[[(2S)-2-[[(2S)-1-[[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]sulfamoylamino]-4-methylpentanoyl]amino]-4-methylpentanoate?
methyl (2S)-2-[[(2S)-2-[[(2S)-1-[[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]sulfamoylamino]-4-methylpentanoyl]amino]-4-methylpentanoate has a molecular weight of 578.77 g/mol, XLogP of 1.65, 18 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[(2S)-2-[[(2S)-1-[[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]sulfamoylamino]-4-methylpentanoyl]amino]-4-methylpentanoate is sourced from PubChem (CID 139051832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).