trans-(1R,2S)-2-ethenyl-1-[[(2S)-1-[(2S)-2-[5-[3-(hydroxymethyl)phenyl]pentoxycarbonylamino]hexanoyl]pyrrolidine-2-carbonyl]amino]cyclobutane-1-carboxylic acid

C31H45N3O7 — CID 143668659

IUPACtrans-(1R,2S)-2-ethenyl-1-[[(2S)-1-[(2S)-2-[5-[3-(hydroxymethyl)phenyl]pentoxycarbonylamino]hexanoyl]pyrrolidine-2-carbonyl]amino]cyclobutane-1-carboxylic acid
SMILESC=C[C@@H]1CC[C@]1(NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCC)NC(=O)OCCCCCc1cccc(CO)c1)C(=O)O
InChIInChI=1S/C31H45N3O7/c1-3-5-14-25(32-30(40)41-19-8-6-7-11-22-12-9-13-23(20-22)21-35)28(37)34-18-10-15-26(34)27(36)33-31(29(38)39)17-16-24(31)4-2/h4,9,12-13,20,24-26,35H,2-3,5-8,10-11,14-19,21H2,1H3,(H,32,40)(H,33,36)(H,38,39)/t24-,25+,26+,31-/m1/s1
InChIKeyKPHXMKDUOVPIPO-SQRAXXTESA-N
MW571.72 g/mol
LogP3.70
Rot. Bonds16

About trans-(1R,2S)-2-ethenyl-1-[[(2S)-1-[(2S)-2-[5-[3-(hydroxymethyl)phenyl]pentoxycarbonylamino]hexanoyl]pyrrolidine-2-carbonyl]amino]cyclobutane-1-carboxylic acid

trans-(1R,2S)-2-ethenyl-1-[[(2S)-1-[(2S)-2-[5-[3-(hydroxymethyl)phenyl]pentoxycarbonylamino]hexanoyl]pyrrolidine-2-carbonyl]amino]cyclobutane-1-carboxylic acid (PubChem CID 143668659) has the molecular formula C31H45N3O7 and a molecular weight of 571.72 g/mol. Its IUPAC name is trans-(1R,2S)-2-ethenyl-1-[[(2S)-1-[(2S)-2-[5-[3-(hydroxymethyl)phenyl]pentoxycarbonylamino]hexanoyl]pyrrolidine-2-carbonyl]amino]cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1R,2S)-2-ethenyl-1-[[(2S)-1-[(2S)-2-[5-[3-(hydroxymethyl)phenyl]pentoxycarbonylamino]hexanoyl]pyrrolidine-2-carbonyl]amino]cyclobutane-1-carboxylic acid
PubChem CID143668659
Molecular FormulaC31H45N3O7
Molecular Weight571.72 g/mol
Exact Mass571.33
IUPAC Nametrans-(1R,2S)-2-ethenyl-1-[[(2S)-1-[(2S)-2-[5-[3-(hydroxymethyl)phenyl]pentoxycarbonylamino]hexanoyl]pyrrolidine-2-carbonyl]amino]cyclobutane-1-carboxylic acid
SMILESC=C[C@@H]1CC[C@]1(NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCC)NC(=O)OCCCCCc1cccc(CO)c1)C(=O)O
InChIInChI=1S/C31H45N3O7/c1-3-5-14-25(32-30(40)41-19-8-6-7-11-22-12-9-13-23(20-22)21-35)28(37)34-18-10-15-26(34)27(36)33-31(29(38)39)17-16-24(31)4-2/h4,9,12-13,20,24-26,35H,2-3,5-8,10-11,14-19,21H2,1H3,(H,32,40)(H,33,36)(H,38,39)/t24-,25+,26+,31-/m1/s1
InChIKeyKPHXMKDUOVPIPO-SQRAXXTESA-N
XLogP3.70
TPSA145.27 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.72
LogP ≤ 53.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

trans-(1R,2S)-1-[[(2S)-1-[(2S)-2-(cyclopropanecarbonylamino)octanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid
CID 163843954
methyl (2S)-1-[(2S)-3-phenyl-2-(prop-2-enoxycarbonylamino)propanoyl]pyrrolidine-2-carboxylate
CID 15484642
[2-[(2S)-1-[6-amino-2-(phenylmethoxycarbonylamino)hexanoyl]pyrrolidin-2-yl]-2-oxoethyl] acetate
CID 57055789
butyl N-[(2S)-6-amino-1-[(2S)-2-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxohexan-2-yl]carbamate;4-methylbenzenesulfonic acid
CID 88608100
trans-ethyl (1R,2S)-1-[[(2S)-1-[(2S)-4-but-3-enoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate
CID 91161537
4-[5-[[(2S)-1-[(2S)-2-[[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyloxy]pentyl]-1,3-dihydroisoindole-2-carboxylic acid
CID 71214792
(2S)-1-[5-(butoxycarbonylamino)-4-oxo-6-phenylhexanoyl]pyrrolidine-2-carboxylic acid
CID 70550239
tert-butyl (2S)-1-[(2S)-5-amino-2-(phenylmethoxycarbonylamino)pentanoyl]pyrrolidine-2-carboxylate
CID 18600514
butyl N-[(2R)-1-[(2S)-2-[[(2S)-1-amino-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamoyl]piperidin-1-yl]-3-(hydroxymethylsulfanyl)-1-oxopropan-2-yl]carbamate
CID 71068684
1-[6-amino-2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]hexanoyl]pyrrolidine-2-carboxylic acid
CID 13389797
(2S)-5-[[(2S)-1-[(2S)-2-[[(3S)-1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-5-oxo-2-(phenylmethoxycarbonylamino)pentanoic acid
CID 58605958
(2S)-1-[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-6-amino-2-(undecanoylamino)hexanoyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]-N-[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]pyrrolidine-2-carboxamide
CID 11542626

Frequently Asked Questions

What is the IUPAC name of trans-(1R,2S)-2-ethenyl-1-[[(2S)-1-[(2S)-2-[5-[3-(hydroxymethyl)phenyl]pentoxycarbonylamino]hexanoyl]pyrrolidine-2-carbonyl]amino]cyclobutane-1-carboxylic acid?
The IUPAC name of trans-(1R,2S)-2-ethenyl-1-[[(2S)-1-[(2S)-2-[5-[3-(hydroxymethyl)phenyl]pentoxycarbonylamino]hexanoyl]pyrrolidine-2-carbonyl]amino]cyclobutane-1-carboxylic acid (CID 143668659) is trans-(1R,2S)-2-ethenyl-1-[[(2S)-1-[(2S)-2-[5-[3-(hydroxymethyl)phenyl]pentoxycarbonylamino]hexanoyl]pyrrolidine-2-carbonyl]amino]cyclobutane-1-carboxylic acid.
What is the SMILES notation for trans-(1R,2S)-2-ethenyl-1-[[(2S)-1-[(2S)-2-[5-[3-(hydroxymethyl)phenyl]pentoxycarbonylamino]hexanoyl]pyrrolidine-2-carbonyl]amino]cyclobutane-1-carboxylic acid?
The canonical SMILES for trans-(1R,2S)-2-ethenyl-1-[[(2S)-1-[(2S)-2-[5-[3-(hydroxymethyl)phenyl]pentoxycarbonylamino]hexanoyl]pyrrolidine-2-carbonyl]amino]cyclobutane-1-carboxylic acid is C=C[C@@H]1CC[C@]1(NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCC)NC(=O)OCCCCCc1cccc(CO)c1)C(=O)O.
What is the InChIKey of trans-(1R,2S)-2-ethenyl-1-[[(2S)-1-[(2S)-2-[5-[3-(hydroxymethyl)phenyl]pentoxycarbonylamino]hexanoyl]pyrrolidine-2-carbonyl]amino]cyclobutane-1-carboxylic acid?
The InChIKey is KPHXMKDUOVPIPO-SQRAXXTESA-N. The full InChI is InChI=1S/C31H45N3O7/c1-3-5-14-25(32-30(40)41-19-8-6-7-11-22-12-9-13-23(20-22)21-35)28(37)34-18-10-15-26(34)27(36)33-31(29(38)39)17-16-24(31)4-2/h4,9,12-13,20,24-26,35H,2-3,5-8,10-11,14-19,21H2,1H3,(H,32,40)(H,33,36)(H,38,39)/t24-,25+,26+,31-/m1/s1.
What are the key properties of trans-(1R,2S)-2-ethenyl-1-[[(2S)-1-[(2S)-2-[5-[3-(hydroxymethyl)phenyl]pentoxycarbonylamino]hexanoyl]pyrrolidine-2-carbonyl]amino]cyclobutane-1-carboxylic acid?
trans-(1R,2S)-2-ethenyl-1-[[(2S)-1-[(2S)-2-[5-[3-(hydroxymethyl)phenyl]pentoxycarbonylamino]hexanoyl]pyrrolidine-2-carbonyl]amino]cyclobutane-1-carboxylic acid has a molecular weight of 571.72 g/mol, XLogP of 3.70, 16 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2S)-2-ethenyl-1-[[(2S)-1-[(2S)-2-[5-[3-(hydroxymethyl)phenyl]pentoxycarbonylamino]hexanoyl]pyrrolidine-2-carbonyl]amino]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 143668659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).