methyl (2S)-2-[[(2S)-2-cyclopropyl-2-(pyrrolidine-2-carbonylamino)acetyl]amino]-5-(phenylmethoxycarbonylamino)pentanoate

C24H34N4O6 — CID 156628376

IUPACmethyl (2S)-2-[[(2S)-2-cyclopropyl-2-(pyrrolidine-2-carbonylamino)acetyl]amino]-5-(phenylmethoxycarbonylamino)pentanoate
SMILESCOC(=O)[C@H](CCCNC(=O)OCc1ccccc1)NC(=O)[C@@H](NC(=O)C1CCCN1)C1CC1
InChIInChI=1S/C24H34N4O6/c1-33-23(31)19(10-6-14-26-24(32)34-15-16-7-3-2-4-8-16)27-22(30)20(17-11-12-17)28-21(29)18-9-5-13-25-18/h2-4,7-8,17-20,25H,5-6,9-15H2,1H3,(H,26,32)(H,27,30)(H,28,29)/t18?,19-,20-/m0/s1
InChIKeyYYPPMMDZBQVSCZ-YPJRHXLCSA-N
MW474.56 g/mol
LogP1.00
Rot. Bonds12

About methyl (2S)-2-[[(2S)-2-cyclopropyl-2-(pyrrolidine-2-carbonylamino)acetyl]amino]-5-(phenylmethoxycarbonylamino)pentanoate

methyl (2S)-2-[[(2S)-2-cyclopropyl-2-(pyrrolidine-2-carbonylamino)acetyl]amino]-5-(phenylmethoxycarbonylamino)pentanoate (PubChem CID 156628376) has the molecular formula C24H34N4O6 and a molecular weight of 474.56 g/mol. Its IUPAC name is methyl (2S)-2-[[(2S)-2-cyclopropyl-2-(pyrrolidine-2-carbonylamino)acetyl]amino]-5-(phenylmethoxycarbonylamino)pentanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[(2S)-2-cyclopropyl-2-(pyrrolidine-2-carbonylamino)acetyl]amino]-5-(phenylmethoxycarbonylamino)pentanoate
PubChem CID156628376
Molecular FormulaC24H34N4O6
Molecular Weight474.56 g/mol
Exact Mass474.25
IUPAC Namemethyl (2S)-2-[[(2S)-2-cyclopropyl-2-(pyrrolidine-2-carbonylamino)acetyl]amino]-5-(phenylmethoxycarbonylamino)pentanoate
SMILESCOC(=O)[C@H](CCCNC(=O)OCc1ccccc1)NC(=O)[C@@H](NC(=O)C1CCCN1)C1CC1
InChIInChI=1S/C24H34N4O6/c1-33-23(31)19(10-6-14-26-24(32)34-15-16-7-3-2-4-8-16)27-22(30)20(17-11-12-17)28-21(29)18-9-5-13-25-18/h2-4,7-8,17-20,25H,5-6,9-15H2,1H3,(H,26,32)(H,27,30)(H,28,29)/t18?,19-,20-/m0/s1
InChIKeyYYPPMMDZBQVSCZ-YPJRHXLCSA-N
XLogP1.00
TPSA134.86 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.56
LogP ≤ 51.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

methyl (2S)-2-[[(2S)-2-amino-6-(phenylmethoxycarbonylamino)hexanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoate
CID 11991078
methyl (2S)-2-[[(2S)-2-[[(2S)-2,6-bis(phenylmethoxycarbonylamino)hexanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoate
CID 129176054
(3S)-4-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-4-oxo-3-[[(2R)-pyrrolidine-2-carbonyl]amino]butanoic acid
CID 14151468
benzyl 3-(pyrrolidine-2-carbonylamino)butanoate
CID 18339709
methyl 3-phenyl-2-(piperidine-2-carbonylamino)propanoate;hydrochloride
CID 119290974
methyl (2S)-2-[(2-methoxy-2-oxoethyl)carbamoylamino]-6-(phenylmethoxycarbonylamino)hexanoate
CID 53316725
benzyl N-[(4S)-5-(4-nitro-N-(2-phenoxyacetyl)anilino)-5-oxo-4-[[(2S)-pyrrolidine-2-carbonyl]amino]pentyl]carbamate
CID 54063601
methyl (2S)-2-[[(2S)-2-amino-3-phenylmethoxypropanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoate
CID 10672089
methyl (2R)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxycarbonylamino)pentanoate
CID 14488980
benzyl (3S)-2-hydroxy-3-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoate
CID 54550045
benzyl 3-methyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoate
CID 174989409
benzyl (4R)-5-amino-5-oxo-4-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoate
CID 22814959

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[(2S)-2-cyclopropyl-2-(pyrrolidine-2-carbonylamino)acetyl]amino]-5-(phenylmethoxycarbonylamino)pentanoate?
The IUPAC name of methyl (2S)-2-[[(2S)-2-cyclopropyl-2-(pyrrolidine-2-carbonylamino)acetyl]amino]-5-(phenylmethoxycarbonylamino)pentanoate (CID 156628376) is methyl (2S)-2-[[(2S)-2-cyclopropyl-2-(pyrrolidine-2-carbonylamino)acetyl]amino]-5-(phenylmethoxycarbonylamino)pentanoate.
What is the SMILES notation for methyl (2S)-2-[[(2S)-2-cyclopropyl-2-(pyrrolidine-2-carbonylamino)acetyl]amino]-5-(phenylmethoxycarbonylamino)pentanoate?
The canonical SMILES for methyl (2S)-2-[[(2S)-2-cyclopropyl-2-(pyrrolidine-2-carbonylamino)acetyl]amino]-5-(phenylmethoxycarbonylamino)pentanoate is COC(=O)[C@H](CCCNC(=O)OCc1ccccc1)NC(=O)[C@@H](NC(=O)C1CCCN1)C1CC1.
What is the InChIKey of methyl (2S)-2-[[(2S)-2-cyclopropyl-2-(pyrrolidine-2-carbonylamino)acetyl]amino]-5-(phenylmethoxycarbonylamino)pentanoate?
The InChIKey is YYPPMMDZBQVSCZ-YPJRHXLCSA-N. The full InChI is InChI=1S/C24H34N4O6/c1-33-23(31)19(10-6-14-26-24(32)34-15-16-7-3-2-4-8-16)27-22(30)20(17-11-12-17)28-21(29)18-9-5-13-25-18/h2-4,7-8,17-20,25H,5-6,9-15H2,1H3,(H,26,32)(H,27,30)(H,28,29)/t18?,19-,20-/m0/s1.
What are the key properties of methyl (2S)-2-[[(2S)-2-cyclopropyl-2-(pyrrolidine-2-carbonylamino)acetyl]amino]-5-(phenylmethoxycarbonylamino)pentanoate?
methyl (2S)-2-[[(2S)-2-cyclopropyl-2-(pyrrolidine-2-carbonylamino)acetyl]amino]-5-(phenylmethoxycarbonylamino)pentanoate has a molecular weight of 474.56 g/mol, XLogP of 1.00, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[(2S)-2-cyclopropyl-2-(pyrrolidine-2-carbonylamino)acetyl]amino]-5-(phenylmethoxycarbonylamino)pentanoate is sourced from PubChem (CID 156628376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).