[1-(pyridin-3-ylmethyl)cyclobutyl]methyl N-[(3S)-7-(morpholine-4-carbonylamino)-1,2-dioxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamate

C32H43N5O6 — CID 58979656

IUPAC[1-(pyridin-3-ylmethyl)cyclobutyl]methyl N-[(3S)-7-(morpholine-4-carbonylamino)-1,2-dioxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamate
SMILESC[C@@H](NC(=O)C(=O)[C@H](CCCCNC(=O)N1CCOCC1)NC(=O)OCC1(Cc2cccnc2)CCC1)c1ccccc1
InChIInChI=1S/C32H43N5O6/c1-24(26-10-3-2-4-11-26)35-29(39)28(38)27(12-5-6-16-34-30(40)37-17-19-42-20-18-37)36-31(41)43-23-32(13-8-14-32)21-25-9-7-15-33-22-25/h2-4,7,9-11,15,22,24,27H,5-6,8,12-14,16-21,23H2,1H3,(H,34,40)(H,35,39)(H,36,41)/t24-,27+/m1/s1
InChIKeyUUQMIIDUANMODR-SQHAQQRYSA-N
MW593.73 g/mol
LogP3.55
Rot. Bonds14

About [1-(pyridin-3-ylmethyl)cyclobutyl]methyl N-[(3S)-7-(morpholine-4-carbonylamino)-1,2-dioxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamate

[1-(pyridin-3-ylmethyl)cyclobutyl]methyl N-[(3S)-7-(morpholine-4-carbonylamino)-1,2-dioxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamate (PubChem CID 58979656) has the molecular formula C32H43N5O6 and a molecular weight of 593.73 g/mol. Its IUPAC name is [1-(pyridin-3-ylmethyl)cyclobutyl]methyl N-[(3S)-7-(morpholine-4-carbonylamino)-1,2-dioxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamate.

Molecular Properties

Compound Name[1-(pyridin-3-ylmethyl)cyclobutyl]methyl N-[(3S)-7-(morpholine-4-carbonylamino)-1,2-dioxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamate
PubChem CID58979656
Molecular FormulaC32H43N5O6
Molecular Weight593.73 g/mol
Exact Mass593.32
IUPAC Name[1-(pyridin-3-ylmethyl)cyclobutyl]methyl N-[(3S)-7-(morpholine-4-carbonylamino)-1,2-dioxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamate
SMILESC[C@@H](NC(=O)C(=O)[C@H](CCCCNC(=O)N1CCOCC1)NC(=O)OCC1(Cc2cccnc2)CCC1)c1ccccc1
InChIInChI=1S/C32H43N5O6/c1-24(26-10-3-2-4-11-26)35-29(39)28(38)27(12-5-6-16-34-30(40)37-17-19-42-20-18-37)36-31(41)43-23-32(13-8-14-32)21-25-9-7-15-33-22-25/h2-4,7,9-11,15,22,24,27H,5-6,8,12-14,16-21,23H2,1H3,(H,34,40)(H,35,39)(H,36,41)/t24-,27+/m1/s1
InChIKeyUUQMIIDUANMODR-SQHAQQRYSA-N
XLogP3.55
TPSA138.96 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500593.73
LogP ≤ 53.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [1-(pyridin-3-ylmethyl)cyclobutyl]methyl N-[(3S)-7-(morpholine-4-carbonylamino)-1,2-dioxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamate with MolForge

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Related Compounds

(1-benzylcyclopentyl)methyl N-[(3S)-7-(morpholine-4-carbonylamino)-1,2-dioxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamate
CID 91002576
[(3S)-7-(morpholine-4-carbonylamino)-1-oxo-1-[[(1R)-1-phenylethyl]amino]-3-[[1-(pyridin-3-ylmethyl)cyclobutyl]methoxycarbonylamino]heptan-2-yl] N-[2-hydroxy-7-(morpholine-4-carbonylamino)-1-oxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]-N-[[1-(pyridin-3-ylmethyl)cyclobutyl]methyl]carbamate
CID 87745842
[1-[(4-fluorophenyl)methyl]cyclobutyl]methyl N-[(3S)-7-[[iodo(methyl)sulfinamoyl]amino]-1,2-dioxo-1-(pyridin-3-ylmethylamino)heptan-3-yl]carbamate
CID 142267740
N-(1-pyridin-3-ylethyl)morpholine-4-carboxamide
CID 115576612
[1-[(4-phenyl-1,3-thiazol-2-yl)methyl]cyclobutyl]methyl N-[(3S)-1,2-dioxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamate
CID 11295769
N-(2-pyridin-3-ylethyl)morpholine-4-carboxamide
CID 110872249
2-[4-(1-pyridin-3-ylethylcarbamoyl)morpholin-2-yl]acetic acid
CID 66434836
methyl (2R)-2-[[(3S)-3-[[1-(morpholine-4-carbonylamino)cyclohexanecarbonyl]amino]-2-oxoheptanoyl]amino]-3-phenylpropanoate
CID 59088213
[(2S)-6-(phenylmethoxycarbonylamino)hexan-2-yl] morpholine-4-carboxylate
CID 57046611
N'-[(2R)-2-morpholin-4-yl-2-pyridin-3-ylethyl]-N-(3-phenylpropyl)oxamide
CID 28983026
N-[(2R)-2-morpholin-4-ylpropyl]-N'-[(1R)-1-pyridin-3-ylethyl]oxamide
CID 124878270
1-[(1R)-1-phenylethyl]-3-(pyridin-3-ylmethyl)urea
CID 9115545

Frequently Asked Questions

What is the IUPAC name of [1-(pyridin-3-ylmethyl)cyclobutyl]methyl N-[(3S)-7-(morpholine-4-carbonylamino)-1,2-dioxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamate?
The IUPAC name of [1-(pyridin-3-ylmethyl)cyclobutyl]methyl N-[(3S)-7-(morpholine-4-carbonylamino)-1,2-dioxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamate (CID 58979656) is [1-(pyridin-3-ylmethyl)cyclobutyl]methyl N-[(3S)-7-(morpholine-4-carbonylamino)-1,2-dioxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamate.
What is the SMILES notation for [1-(pyridin-3-ylmethyl)cyclobutyl]methyl N-[(3S)-7-(morpholine-4-carbonylamino)-1,2-dioxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamate?
The canonical SMILES for [1-(pyridin-3-ylmethyl)cyclobutyl]methyl N-[(3S)-7-(morpholine-4-carbonylamino)-1,2-dioxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamate is C[C@@H](NC(=O)C(=O)[C@H](CCCCNC(=O)N1CCOCC1)NC(=O)OCC1(Cc2cccnc2)CCC1)c1ccccc1.
What is the InChIKey of [1-(pyridin-3-ylmethyl)cyclobutyl]methyl N-[(3S)-7-(morpholine-4-carbonylamino)-1,2-dioxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamate?
The InChIKey is UUQMIIDUANMODR-SQHAQQRYSA-N. The full InChI is InChI=1S/C32H43N5O6/c1-24(26-10-3-2-4-11-26)35-29(39)28(38)27(12-5-6-16-34-30(40)37-17-19-42-20-18-37)36-31(41)43-23-32(13-8-14-32)21-25-9-7-15-33-22-25/h2-4,7,9-11,15,22,24,27H,5-6,8,12-14,16-21,23H2,1H3,(H,34,40)(H,35,39)(H,36,41)/t24-,27+/m1/s1.
What are the key properties of [1-(pyridin-3-ylmethyl)cyclobutyl]methyl N-[(3S)-7-(morpholine-4-carbonylamino)-1,2-dioxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamate?
[1-(pyridin-3-ylmethyl)cyclobutyl]methyl N-[(3S)-7-(morpholine-4-carbonylamino)-1,2-dioxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamate has a molecular weight of 593.73 g/mol, XLogP of 3.55, 14 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(pyridin-3-ylmethyl)cyclobutyl]methyl N-[(3S)-7-(morpholine-4-carbonylamino)-1,2-dioxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamate is sourced from PubChem (CID 58979656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).