N-[(2S)-1-[(2S)-2-[[(2S)-1-(3-aminopropylamino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-(tert-butyldisulfanyl)-1-oxopropan-2-yl]-2-ethylquinoline-3-carboxamide

C36H48N6O4S2 — CID 132601820

IUPACN-[(2S)-1-[(2S)-2-[[(2S)-1-(3-aminopropylamino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-(tert-butyldisulfanyl)-1-oxopropan-2-yl]-2-ethylquinoline-3-carboxamide
SMILESCCc1nc2ccccc2cc1C(=O)N[C@H](CSSC(C)(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)NCCCN
InChIInChI=1S/C36H48N6O4S2/c1-5-27-26(22-25-15-9-10-16-28(25)39-27)32(43)41-30(23-47-48-36(2,3)4)35(46)42-20-11-17-31(42)34(45)40-29(33(44)38-19-12-18-37)21-24-13-7-6-8-14-24/h6-10,13-16,22,29-31H,5,11-12,17-21,23,37H2,1-4H3,(H,38,44)(H,40,45)(H,41,43)/t29-,30+,31-/m0/s1
InChIKeyFKAFEPQTNITMQC-YPKYBTACSA-N
MW692.95 g/mol
LogP4.26
Rot. Bonds15

About N-[(2S)-1-[(2S)-2-[[(2S)-1-(3-aminopropylamino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-(tert-butyldisulfanyl)-1-oxopropan-2-yl]-2-ethylquinoline-3-carboxamide

N-[(2S)-1-[(2S)-2-[[(2S)-1-(3-aminopropylamino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-(tert-butyldisulfanyl)-1-oxopropan-2-yl]-2-ethylquinoline-3-carboxamide (PubChem CID 132601820) has the molecular formula C36H48N6O4S2 and a molecular weight of 692.95 g/mol. Its IUPAC name is N-[(2S)-1-[(2S)-2-[[(2S)-1-(3-aminopropylamino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-(tert-butyldisulfanyl)-1-oxopropan-2-yl]-2-ethylquinoline-3-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-[(2S)-2-[[(2S)-1-(3-aminopropylamino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-(tert-butyldisulfanyl)-1-oxopropan-2-yl]-2-ethylquinoline-3-carboxamide
PubChem CID132601820
Molecular FormulaC36H48N6O4S2
Molecular Weight692.95 g/mol
Exact Mass692.32
IUPAC NameN-[(2S)-1-[(2S)-2-[[(2S)-1-(3-aminopropylamino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-(tert-butyldisulfanyl)-1-oxopropan-2-yl]-2-ethylquinoline-3-carboxamide
SMILESCCc1nc2ccccc2cc1C(=O)N[C@H](CSSC(C)(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)NCCCN
InChIInChI=1S/C36H48N6O4S2/c1-5-27-26(22-25-15-9-10-16-28(25)39-27)32(43)41-30(23-47-48-36(2,3)4)35(46)42-20-11-17-31(42)34(45)40-29(33(44)38-19-12-18-37)21-24-13-7-6-8-14-24/h6-10,13-16,22,29-31H,5,11-12,17-21,23,37H2,1-4H3,(H,38,44)(H,40,45)(H,41,43)/t29-,30+,31-/m0/s1
InChIKeyFKAFEPQTNITMQC-YPKYBTACSA-N
XLogP4.26
TPSA146.52 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500692.95
LogP ≤ 54.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze N-[(2S)-1-[(2S)-2-[[(2S)-1-(3-aminopropylamino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-(tert-butyldisulfanyl)-1-oxopropan-2-yl]-2-ethylquinoline-3-carboxamide with MolForge

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Related Compounds

N-[(2R)-1-[(2S)-2-[[(2S)-1-(3-aminopropylamino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-[[(2R)-3-[(2S)-2-[[(2S)-1-(3-aminopropylamino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-[(2-methylquinoline-3-carbonyl)amino]-3-oxopropyl]disulfanyl]-1-oxopropan-2-yl]-2-methylquinoline-3-carboxamide
CID 46914031
N-[(2R)-1-(5-aminopentylamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]-1-(2-ethylbutanoyl)pyrrolidine-2-carboxamide
CID 58590558
N-[(2R)-1-(3-aminopropylamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]-1-(2,2-dimethylpropanoyl)pyrrolidine-2-carboxamide;hydrochloride
CID 69121254
N-[(2R)-1-(3-aminopropylamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]-1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidine-2-carboxamide
CID 58590731
N-[(2R)-1-(3-aminopropylamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]-1-(2-ethoxy-2-methylpropanoyl)pyrrolidine-2-carboxamide;hydrochloride
CID 69121369
1-(2-ethylbutanoyl)-N-[3-naphthalen-2-yl-1-oxo-1-[3-(2-phenylethylamino)propylamino]propan-2-yl]pyrrolidine-2-carboxamide
CID 21021320
(2S)-1-(2-ethylbutanoyl)-N-[(2R)-1-[3-(methylamino)propylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]pyrrolidine-2-carboxamide
CID 21021247
methyl (2S)-2-[[(2S)-1-[(2S)-3-[[(2S)-3-[(2S)-2-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-methyl-3-oxopropyl]disulfanyl]-2-methylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoate
CID 53496041
2-[[2-[[1-(2-aminopropanoyl)pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]acetic acid
CID 18238397
2-[[2-[[1-(2,6-diaminohexanoyl)pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid
CID 18308119
(2R)-N-[(2S)-1-[[2-[[(2S)-1-[(2S)-2-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carboxamide
CID 10395682
CID 23585958
CID 23585958

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[(2S)-2-[[(2S)-1-(3-aminopropylamino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-(tert-butyldisulfanyl)-1-oxopropan-2-yl]-2-ethylquinoline-3-carboxamide?
The IUPAC name of N-[(2S)-1-[(2S)-2-[[(2S)-1-(3-aminopropylamino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-(tert-butyldisulfanyl)-1-oxopropan-2-yl]-2-ethylquinoline-3-carboxamide (CID 132601820) is N-[(2S)-1-[(2S)-2-[[(2S)-1-(3-aminopropylamino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-(tert-butyldisulfanyl)-1-oxopropan-2-yl]-2-ethylquinoline-3-carboxamide.
What is the SMILES notation for N-[(2S)-1-[(2S)-2-[[(2S)-1-(3-aminopropylamino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-(tert-butyldisulfanyl)-1-oxopropan-2-yl]-2-ethylquinoline-3-carboxamide?
The canonical SMILES for N-[(2S)-1-[(2S)-2-[[(2S)-1-(3-aminopropylamino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-(tert-butyldisulfanyl)-1-oxopropan-2-yl]-2-ethylquinoline-3-carboxamide is CCc1nc2ccccc2cc1C(=O)N[C@H](CSSC(C)(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)NCCCN.
What is the InChIKey of N-[(2S)-1-[(2S)-2-[[(2S)-1-(3-aminopropylamino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-(tert-butyldisulfanyl)-1-oxopropan-2-yl]-2-ethylquinoline-3-carboxamide?
The InChIKey is FKAFEPQTNITMQC-YPKYBTACSA-N. The full InChI is InChI=1S/C36H48N6O4S2/c1-5-27-26(22-25-15-9-10-16-28(25)39-27)32(43)41-30(23-47-48-36(2,3)4)35(46)42-20-11-17-31(42)34(45)40-29(33(44)38-19-12-18-37)21-24-13-7-6-8-14-24/h6-10,13-16,22,29-31H,5,11-12,17-21,23,37H2,1-4H3,(H,38,44)(H,40,45)(H,41,43)/t29-,30+,31-/m0/s1.
What are the key properties of N-[(2S)-1-[(2S)-2-[[(2S)-1-(3-aminopropylamino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-(tert-butyldisulfanyl)-1-oxopropan-2-yl]-2-ethylquinoline-3-carboxamide?
N-[(2S)-1-[(2S)-2-[[(2S)-1-(3-aminopropylamino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-(tert-butyldisulfanyl)-1-oxopropan-2-yl]-2-ethylquinoline-3-carboxamide has a molecular weight of 692.95 g/mol, XLogP of 4.26, 15 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[(2S)-2-[[(2S)-1-(3-aminopropylamino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-(tert-butyldisulfanyl)-1-oxopropan-2-yl]-2-ethylquinoline-3-carboxamide is sourced from PubChem (CID 132601820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).