methyl (2S,3R)-2-[[(1R,2R)-2-[[(2S,3R)-1-methoxy-3-methyl-1-oxopentan-2-yl]carbamoyl]cyclopentanecarbonyl]amino]-3-methylpentanoate

C21H36N2O6 — CID 174067701

IUPACmethyl (2S,3R)-2-[[(1R,2R)-2-[[(2S,3R)-1-methoxy-3-methyl-1-oxopentan-2-yl]carbamoyl]cyclopentanecarbonyl]amino]-3-methylpentanoate
SMILESCC[C@@H](C)[C@H](NC(=O)[C@@H]1CCC[C@H]1C(=O)N[C@H](C(=O)OC)[C@H](C)CC)C(=O)OC
InChIInChI=1S/C21H36N2O6/c1-7-12(3)16(20(26)28-5)22-18(24)14-10-9-11-15(14)19(25)23-17(13(4)8-2)21(27)29-6/h12-17H,7-11H2,1-6H3,(H,22,24)(H,23,25)/t12-,13-,14-,15-,16+,17+/m1/s1
InChIKeyFWLSRXFZQWBYOU-KPLDXPABSA-N
MW412.53 g/mol
LogP1.81
Rot. Bonds10

About methyl (2S,3R)-2-[[(1R,2R)-2-[[(2S,3R)-1-methoxy-3-methyl-1-oxopentan-2-yl]carbamoyl]cyclopentanecarbonyl]amino]-3-methylpentanoate

methyl (2S,3R)-2-[[(1R,2R)-2-[[(2S,3R)-1-methoxy-3-methyl-1-oxopentan-2-yl]carbamoyl]cyclopentanecarbonyl]amino]-3-methylpentanoate (PubChem CID 174067701) has the molecular formula C21H36N2O6 and a molecular weight of 412.53 g/mol. Its IUPAC name is methyl (2S,3R)-2-[[(1R,2R)-2-[[(2S,3R)-1-methoxy-3-methyl-1-oxopentan-2-yl]carbamoyl]cyclopentanecarbonyl]amino]-3-methylpentanoate.

Molecular Properties

Compound Namemethyl (2S,3R)-2-[[(1R,2R)-2-[[(2S,3R)-1-methoxy-3-methyl-1-oxopentan-2-yl]carbamoyl]cyclopentanecarbonyl]amino]-3-methylpentanoate
PubChem CID174067701
Molecular FormulaC21H36N2O6
Molecular Weight412.53 g/mol
Exact Mass412.26
IUPAC Namemethyl (2S,3R)-2-[[(1R,2R)-2-[[(2S,3R)-1-methoxy-3-methyl-1-oxopentan-2-yl]carbamoyl]cyclopentanecarbonyl]amino]-3-methylpentanoate
SMILESCC[C@@H](C)[C@H](NC(=O)[C@@H]1CCC[C@H]1C(=O)N[C@H](C(=O)OC)[C@H](C)CC)C(=O)OC
InChIInChI=1S/C21H36N2O6/c1-7-12(3)16(20(26)28-5)22-18(24)14-10-9-11-15(14)19(25)23-17(13(4)8-2)21(27)29-6/h12-17H,7-11H2,1-6H3,(H,22,24)(H,23,25)/t12-,13-,14-,15-,16+,17+/m1/s1
InChIKeyFWLSRXFZQWBYOU-KPLDXPABSA-N
XLogP1.81
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.53
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl (2S,3R)-2-[[(1R,2R)-2-[[(2S,3R)-1-methoxy-3-methyl-1-oxopentan-2-yl]carbamoyl]cyclopentanecarbonyl]amino]-3-methylpentanoate with MolForge

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Launch Full Analysis

Related Compounds

methyl 2-[(2-aminocyclohexanecarbonyl)amino]-3-methylpentanoate
CID 64823561
methyl (2S,3S)-3-methyl-2-[[(1R,2R)-2-methylcyclopropanecarbonyl]amino]pentanoate
CID 124824414
methyl 3-methyl-2-(pyrrolidine-2-carbonylamino)pentanoate
CID 14278857
3-methyl-2-[(2-methylcyclopentanecarbonyl)amino]pentanoic acid
CID 107175072
methyl 3-methyl-2-[[(2S)-piperidine-2-carbonyl]amino]pentanoate
CID 104913149
(2R,5S)-5-[(1-methoxy-3-methyl-1-oxopentan-2-yl)carbamoyl]oxolane-2-carboxylic acid
CID 102944751
2-(3-methylpentan-2-ylcarbamoyl)cyclopentane-1-carboxylic acid
CID 103978580
methyl 2-(cyclopropylmethylamino)-3-methylpentanoate
CID 43732464
methyl 2-[(1-cyclopentyl-5-oxopyrrolidine-3-carbonyl)amino]-3-methylpentanoate
CID 86977195
methyl 2-[[(2S)-2-aminopropanoyl]amino]-3-methylpentanoate
CID 61146510
tert-butyl (2S)-2-[[(2S,3S)-1-methoxy-3-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidine-1-carboxylate
CID 15690074
ethyl 2-[(3-aminocyclohexanecarbonyl)amino]-3-methylpentanoate
CID 119808262

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3R)-2-[[(1R,2R)-2-[[(2S,3R)-1-methoxy-3-methyl-1-oxopentan-2-yl]carbamoyl]cyclopentanecarbonyl]amino]-3-methylpentanoate?
The IUPAC name of methyl (2S,3R)-2-[[(1R,2R)-2-[[(2S,3R)-1-methoxy-3-methyl-1-oxopentan-2-yl]carbamoyl]cyclopentanecarbonyl]amino]-3-methylpentanoate (CID 174067701) is methyl (2S,3R)-2-[[(1R,2R)-2-[[(2S,3R)-1-methoxy-3-methyl-1-oxopentan-2-yl]carbamoyl]cyclopentanecarbonyl]amino]-3-methylpentanoate.
What is the SMILES notation for methyl (2S,3R)-2-[[(1R,2R)-2-[[(2S,3R)-1-methoxy-3-methyl-1-oxopentan-2-yl]carbamoyl]cyclopentanecarbonyl]amino]-3-methylpentanoate?
The canonical SMILES for methyl (2S,3R)-2-[[(1R,2R)-2-[[(2S,3R)-1-methoxy-3-methyl-1-oxopentan-2-yl]carbamoyl]cyclopentanecarbonyl]amino]-3-methylpentanoate is CC[C@@H](C)[C@H](NC(=O)[C@@H]1CCC[C@H]1C(=O)N[C@H](C(=O)OC)[C@H](C)CC)C(=O)OC.
What is the InChIKey of methyl (2S,3R)-2-[[(1R,2R)-2-[[(2S,3R)-1-methoxy-3-methyl-1-oxopentan-2-yl]carbamoyl]cyclopentanecarbonyl]amino]-3-methylpentanoate?
The InChIKey is FWLSRXFZQWBYOU-KPLDXPABSA-N. The full InChI is InChI=1S/C21H36N2O6/c1-7-12(3)16(20(26)28-5)22-18(24)14-10-9-11-15(14)19(25)23-17(13(4)8-2)21(27)29-6/h12-17H,7-11H2,1-6H3,(H,22,24)(H,23,25)/t12-,13-,14-,15-,16+,17+/m1/s1.
What are the key properties of methyl (2S,3R)-2-[[(1R,2R)-2-[[(2S,3R)-1-methoxy-3-methyl-1-oxopentan-2-yl]carbamoyl]cyclopentanecarbonyl]amino]-3-methylpentanoate?
methyl (2S,3R)-2-[[(1R,2R)-2-[[(2S,3R)-1-methoxy-3-methyl-1-oxopentan-2-yl]carbamoyl]cyclopentanecarbonyl]amino]-3-methylpentanoate has a molecular weight of 412.53 g/mol, XLogP of 1.81, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3R)-2-[[(1R,2R)-2-[[(2S,3R)-1-methoxy-3-methyl-1-oxopentan-2-yl]carbamoyl]cyclopentanecarbonyl]amino]-3-methylpentanoate is sourced from PubChem (CID 174067701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).