ethyl 1-amino-2-(2-aminopropanoyl)-3-[2-(phenylmethoxycarbonylamino)acetyl]-2-(pyrrolidine-2-carbonyl)cyclopentane-1-carboxylate

C26H36N4O7 — CID 67827623

IUPACethyl 1-amino-2-(2-aminopropanoyl)-3-[2-(phenylmethoxycarbonylamino)acetyl]-2-(pyrrolidine-2-carbonyl)cyclopentane-1-carboxylate
SMILESCCOC(=O)C1(N)CCC(C(=O)CNC(=O)OCc2ccccc2)C1(C(=O)C(C)N)C(=O)C1CCCN1
InChIInChI=1S/C26H36N4O7/c1-3-36-23(34)25(28)12-11-18(20(31)14-30-24(35)37-15-17-8-5-4-6-9-17)26(25,21(32)16(2)27)22(33)19-10-7-13-29-19/h4-6,8-9,16,18-19,29H,3,7,10-15,27-28H2,1-2H3,(H,30,35)
InChIKeyLTSCXWLGHJEGQN-UHFFFAOYSA-N
MW516.60 g/mol
LogP0.38
Rot. Bonds11

About ethyl 1-amino-2-(2-aminopropanoyl)-3-[2-(phenylmethoxycarbonylamino)acetyl]-2-(pyrrolidine-2-carbonyl)cyclopentane-1-carboxylate

ethyl 1-amino-2-(2-aminopropanoyl)-3-[2-(phenylmethoxycarbonylamino)acetyl]-2-(pyrrolidine-2-carbonyl)cyclopentane-1-carboxylate (PubChem CID 67827623) has the molecular formula C26H36N4O7 and a molecular weight of 516.60 g/mol. Its IUPAC name is ethyl 1-amino-2-(2-aminopropanoyl)-3-[2-(phenylmethoxycarbonylamino)acetyl]-2-(pyrrolidine-2-carbonyl)cyclopentane-1-carboxylate.

Molecular Properties

Compound Nameethyl 1-amino-2-(2-aminopropanoyl)-3-[2-(phenylmethoxycarbonylamino)acetyl]-2-(pyrrolidine-2-carbonyl)cyclopentane-1-carboxylate
PubChem CID67827623
Molecular FormulaC26H36N4O7
Molecular Weight516.60 g/mol
Exact Mass516.26
IUPAC Nameethyl 1-amino-2-(2-aminopropanoyl)-3-[2-(phenylmethoxycarbonylamino)acetyl]-2-(pyrrolidine-2-carbonyl)cyclopentane-1-carboxylate
SMILESCCOC(=O)C1(N)CCC(C(=O)CNC(=O)OCc2ccccc2)C1(C(=O)C(C)N)C(=O)C1CCCN1
InChIInChI=1S/C26H36N4O7/c1-3-36-23(34)25(28)12-11-18(20(31)14-30-24(35)37-15-17-8-5-4-6-9-17)26(25,21(32)16(2)27)22(33)19-10-7-13-29-19/h4-6,8-9,16,18-19,29H,3,7,10-15,27-28H2,1-2H3,(H,30,35)
InChIKeyLTSCXWLGHJEGQN-UHFFFAOYSA-N
XLogP0.38
TPSA179.91 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.60
LogP ≤ 50.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-[[2-(phenylmethoxycarbonylamino)acetyl]-(pyrrolidine-2-carbonyl)amino]propanoic acid
CID 67827713
benzyl N-[3-chloro-2,4-dioxo-4-[(2R)-pyrrolidin-2-yl]butyl]carbamate
CID 57024973
2-aminopropanoic acid;benzyl pyrrolidine-2-carboxylate
CID 19802280
benzyl 3-methyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoate
CID 174989409
ethyl 1-(phenylmethoxycarbonylaminomethyl)cyclopropane-1-carboxylate
CID 139907855
benzyl N-[2-hydroxy-4-methyl-1-oxo-1-[(2S)-pyrrolidin-2-yl]pentan-3-yl]carbamate
CID 154362840
benzyl 3-(pyrrolidine-2-carbonylamino)butanoate
CID 18339709
diethyl 2-[2-(phenylmethoxycarbonylamino)acetyl]oxypropanedioate
CID 3059726
ethyl 3-oxo-4-(phenylmethoxycarbonylamino)pentanoate
CID 68727772
ethyl 1-amino-2-(2-aminoacetyl)-2-[2-(phenylmethoxycarbonylamino)propanoyl]cyclopentane-1-carboxylate
CID 67828176
benzyl (3S)-2-hydroxy-3-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoate
CID 54550045
1-(phenylmethoxycarbonylaminomethyl)-4-propan-2-ylcyclohexane-1-carboxylic acid
CID 165478968

Frequently Asked Questions

What is the IUPAC name of ethyl 1-amino-2-(2-aminopropanoyl)-3-[2-(phenylmethoxycarbonylamino)acetyl]-2-(pyrrolidine-2-carbonyl)cyclopentane-1-carboxylate?
The IUPAC name of ethyl 1-amino-2-(2-aminopropanoyl)-3-[2-(phenylmethoxycarbonylamino)acetyl]-2-(pyrrolidine-2-carbonyl)cyclopentane-1-carboxylate (CID 67827623) is ethyl 1-amino-2-(2-aminopropanoyl)-3-[2-(phenylmethoxycarbonylamino)acetyl]-2-(pyrrolidine-2-carbonyl)cyclopentane-1-carboxylate.
What is the SMILES notation for ethyl 1-amino-2-(2-aminopropanoyl)-3-[2-(phenylmethoxycarbonylamino)acetyl]-2-(pyrrolidine-2-carbonyl)cyclopentane-1-carboxylate?
The canonical SMILES for ethyl 1-amino-2-(2-aminopropanoyl)-3-[2-(phenylmethoxycarbonylamino)acetyl]-2-(pyrrolidine-2-carbonyl)cyclopentane-1-carboxylate is CCOC(=O)C1(N)CCC(C(=O)CNC(=O)OCc2ccccc2)C1(C(=O)C(C)N)C(=O)C1CCCN1.
What is the InChIKey of ethyl 1-amino-2-(2-aminopropanoyl)-3-[2-(phenylmethoxycarbonylamino)acetyl]-2-(pyrrolidine-2-carbonyl)cyclopentane-1-carboxylate?
The InChIKey is LTSCXWLGHJEGQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36N4O7/c1-3-36-23(34)25(28)12-11-18(20(31)14-30-24(35)37-15-17-8-5-4-6-9-17)26(25,21(32)16(2)27)22(33)19-10-7-13-29-19/h4-6,8-9,16,18-19,29H,3,7,10-15,27-28H2,1-2H3,(H,30,35).
What are the key properties of ethyl 1-amino-2-(2-aminopropanoyl)-3-[2-(phenylmethoxycarbonylamino)acetyl]-2-(pyrrolidine-2-carbonyl)cyclopentane-1-carboxylate?
ethyl 1-amino-2-(2-aminopropanoyl)-3-[2-(phenylmethoxycarbonylamino)acetyl]-2-(pyrrolidine-2-carbonyl)cyclopentane-1-carboxylate has a molecular weight of 516.60 g/mol, XLogP of 0.38, 11 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-amino-2-(2-aminopropanoyl)-3-[2-(phenylmethoxycarbonylamino)acetyl]-2-(pyrrolidine-2-carbonyl)cyclopentane-1-carboxylate is sourced from PubChem (CID 67827623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).