ethyl 1-[2-[[3-[[1-[3-methyl-2-(2-methylpropoxycarbonylamino)butanoyl]pyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]piperidine-2-carboxylate

C31H51N5O9 — CID 21016689

IUPACethyl 1-[2-[[3-[[1-[3-methyl-2-(2-methylpropoxycarbonylamino)butanoyl]pyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]piperidine-2-carboxylate
SMILESCCCC(NC(=O)C1CCCN1C(=O)C(NC(=O)OCC(C)C)C(C)C)C(=O)C(=O)NCC(=O)N1CCCCC1C(=O)OCC
InChIInChI=1S/C31H51N5O9/c1-7-12-21(26(38)28(40)32-17-24(37)35-15-10-9-13-23(35)30(42)44-8-2)33-27(39)22-14-11-16-36(22)29(41)25(20(5)6)34-31(43)45-18-19(3)4/h19-23,25H,7-18H2,1-6H3,(H,32,40)(H,33,39)(H,34,43)
InChIKeyILWCCLMDVLUMDB-UHFFFAOYSA-N
MW637.78 g/mol
LogP1.30
Rot. Bonds15

About ethyl 1-[2-[[3-[[1-[3-methyl-2-(2-methylpropoxycarbonylamino)butanoyl]pyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]piperidine-2-carboxylate

ethyl 1-[2-[[3-[[1-[3-methyl-2-(2-methylpropoxycarbonylamino)butanoyl]pyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]piperidine-2-carboxylate (PubChem CID 21016689) has the molecular formula C31H51N5O9 and a molecular weight of 637.78 g/mol. Its IUPAC name is ethyl 1-[2-[[3-[[1-[3-methyl-2-(2-methylpropoxycarbonylamino)butanoyl]pyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]piperidine-2-carboxylate.

Molecular Properties

Compound Nameethyl 1-[2-[[3-[[1-[3-methyl-2-(2-methylpropoxycarbonylamino)butanoyl]pyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]piperidine-2-carboxylate
PubChem CID21016689
Molecular FormulaC31H51N5O9
Molecular Weight637.78 g/mol
Exact Mass637.37
IUPAC Nameethyl 1-[2-[[3-[[1-[3-methyl-2-(2-methylpropoxycarbonylamino)butanoyl]pyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]piperidine-2-carboxylate
SMILESCCCC(NC(=O)C1CCCN1C(=O)C(NC(=O)OCC(C)C)C(C)C)C(=O)C(=O)NCC(=O)N1CCCCC1C(=O)OCC
InChIInChI=1S/C31H51N5O9/c1-7-12-21(26(38)28(40)32-17-24(37)35-15-10-9-13-23(35)30(42)44-8-2)33-27(39)22-14-11-16-36(22)29(41)25(20(5)6)34-31(43)45-18-19(3)4/h19-23,25H,7-18H2,1-6H3,(H,32,40)(H,33,39)(H,34,43)
InChIKeyILWCCLMDVLUMDB-UHFFFAOYSA-N
XLogP1.30
TPSA180.52 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500637.78
LogP ≤ 51.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

ethyl 1-[2-[[3-[[1-[3-methyl-2-(2-methylpropoxycarbonylamino)butanoyl]pyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]piperidine-4-carboxylate
CID 21016687
1-[2-[[3-[[(2S)-1-[(2S)-3-methyl-2-(2-methylpropoxycarbonylamino)butanoyl]pyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]piperidine-4-carboxylic acid
CID 58605803
5-O-ethyl 1-O-methyl (2S)-2-[[2-[[3-[[1-[(2S)-3-methyl-2-(2-methylpropoxycarbonylamino)butanoyl]pyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]pentanedioate
CID 6481491
2-[[3-[[(2S)-1-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(2-methylpropoxycarbonylamino)butanoyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]acetic acid
CID 58605094
methyl (2S,3S)-3-methyl-2-[[2-[[3-[[(2S)-1-[(2S)-3-methyl-2-(2-methylpropoxycarbonylamino)butanoyl]pyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]pentanoate
CID 23644900
3-methyl-2-[[2-[[3-[[1-[3-methyl-2-(2-methylpropoxycarbonylamino)butanoyl]pyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]pentanoic acid
CID 21016174
2-methylpropyl N-[1-[(2S)-2-[[1-[[2-[(1-amino-4-hydroxy-1-oxobutan-2-yl)amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 58605504
prop-2-enyl 2-[[3-[[(2S)-1-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(2-methylpropoxycarbonylamino)butanoyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]acetate
CID 58605992
ethyl 1-(2-methylpentanoyl)piperidine-2-carboxylate
CID 78917554
(4S)-4-acetamido-5-[[(2S)-4-carboxy-1-[[(2S)-1-[[(2S)-1-[(2S)-2-[[1-[(3-ethoxy-3-oxopropyl)amino]-1,2-dioxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
CID 59992827
propan-2-yl N-[(2S)-1-[(2S)-2-[[1,2-dioxo-1-[[(1S)-1-phenylethyl]amino]hexan-3-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 511063
(4S)-4-acetamido-5-[[(2R)-4-carboxy-1-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(3S)-1-(carboxymethylamino)-1,2-dioxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
CID 10212759

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-[[3-[[1-[3-methyl-2-(2-methylpropoxycarbonylamino)butanoyl]pyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]piperidine-2-carboxylate?
The IUPAC name of ethyl 1-[2-[[3-[[1-[3-methyl-2-(2-methylpropoxycarbonylamino)butanoyl]pyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]piperidine-2-carboxylate (CID 21016689) is ethyl 1-[2-[[3-[[1-[3-methyl-2-(2-methylpropoxycarbonylamino)butanoyl]pyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]piperidine-2-carboxylate.
What is the SMILES notation for ethyl 1-[2-[[3-[[1-[3-methyl-2-(2-methylpropoxycarbonylamino)butanoyl]pyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]piperidine-2-carboxylate?
The canonical SMILES for ethyl 1-[2-[[3-[[1-[3-methyl-2-(2-methylpropoxycarbonylamino)butanoyl]pyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]piperidine-2-carboxylate is CCCC(NC(=O)C1CCCN1C(=O)C(NC(=O)OCC(C)C)C(C)C)C(=O)C(=O)NCC(=O)N1CCCCC1C(=O)OCC.
What is the InChIKey of ethyl 1-[2-[[3-[[1-[3-methyl-2-(2-methylpropoxycarbonylamino)butanoyl]pyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]piperidine-2-carboxylate?
The InChIKey is ILWCCLMDVLUMDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H51N5O9/c1-7-12-21(26(38)28(40)32-17-24(37)35-15-10-9-13-23(35)30(42)44-8-2)33-27(39)22-14-11-16-36(22)29(41)25(20(5)6)34-31(43)45-18-19(3)4/h19-23,25H,7-18H2,1-6H3,(H,32,40)(H,33,39)(H,34,43).
What are the key properties of ethyl 1-[2-[[3-[[1-[3-methyl-2-(2-methylpropoxycarbonylamino)butanoyl]pyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]piperidine-2-carboxylate?
ethyl 1-[2-[[3-[[1-[3-methyl-2-(2-methylpropoxycarbonylamino)butanoyl]pyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]piperidine-2-carboxylate has a molecular weight of 637.78 g/mol, XLogP of 1.30, 15 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[2-[[3-[[1-[3-methyl-2-(2-methylpropoxycarbonylamino)butanoyl]pyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]piperidine-2-carboxylate is sourced from PubChem (CID 21016689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).