cyclopropyl-[[(3S)-2-[[1-[2-[[(1R)-2-[5-(3-hydroxy-6-methoxyquinolin-2-yl)pentyl]cyclopentyl]oxycarbonylamino]acetyl]pyrrolidine-2-carbonyl]amino]-3-methylpent-4-enoyl]amino]-oxidosulfanium

C37H51N5O8S — CID 174025008

IUPACcyclopropyl-[[(3S)-2-[[1-[2-[[(1R)-2-[5-(3-hydroxy-6-methoxyquinolin-2-yl)pentyl]cyclopentyl]oxycarbonylamino]acetyl]pyrrolidine-2-carbonyl]amino]-3-methylpent-4-enoyl]amino]-oxidosulfanium
SMILESC=C[C@H](C)C(NC(=O)C1CCCN1C(=O)CNC(=O)O[C@@H]1CCCC1CCCCCc1nc2ccc(OC)cc2cc1O)C(=O)N[S+]([O-])C1CC1
InChIInChI=1S/C37H51N5O8S/c1-4-23(2)34(36(46)41-51(48)27-16-17-27)40-35(45)30-13-9-19-42(30)33(44)22-38-37(47)50-32-14-8-11-24(32)10-6-5-7-12-29-31(43)21-25-20-26(49-3)15-18-28(25)39-29/h4,15,18,20-21,23-24,27,30,32,34,43H,1,5-14,16-17,19,22H2,2-3H3,(H,38,47)(H,40,45)(H,41,46)/t23-,24?,30?,32+,34?,51?/m0/s1
InChIKeyFLDUUQWJADZAQP-PXDVIMGTSA-N
MW725.91 g/mol
LogP4.19
Rot. Bonds17

About cyclopropyl-[[(3S)-2-[[1-[2-[[(1R)-2-[5-(3-hydroxy-6-methoxyquinolin-2-yl)pentyl]cyclopentyl]oxycarbonylamino]acetyl]pyrrolidine-2-carbonyl]amino]-3-methylpent-4-enoyl]amino]-oxidosulfanium

cyclopropyl-[[(3S)-2-[[1-[2-[[(1R)-2-[5-(3-hydroxy-6-methoxyquinolin-2-yl)pentyl]cyclopentyl]oxycarbonylamino]acetyl]pyrrolidine-2-carbonyl]amino]-3-methylpent-4-enoyl]amino]-oxidosulfanium (PubChem CID 174025008) has the molecular formula C37H51N5O8S and a molecular weight of 725.91 g/mol. Its IUPAC name is cyclopropyl-[[(3S)-2-[[1-[2-[[(1R)-2-[5-(3-hydroxy-6-methoxyquinolin-2-yl)pentyl]cyclopentyl]oxycarbonylamino]acetyl]pyrrolidine-2-carbonyl]amino]-3-methylpent-4-enoyl]amino]-oxidosulfanium.

Molecular Properties

Compound Namecyclopropyl-[[(3S)-2-[[1-[2-[[(1R)-2-[5-(3-hydroxy-6-methoxyquinolin-2-yl)pentyl]cyclopentyl]oxycarbonylamino]acetyl]pyrrolidine-2-carbonyl]amino]-3-methylpent-4-enoyl]amino]-oxidosulfanium
PubChem CID174025008
Molecular FormulaC37H51N5O8S
Molecular Weight725.91 g/mol
Exact Mass725.35
IUPAC Namecyclopropyl-[[(3S)-2-[[1-[2-[[(1R)-2-[5-(3-hydroxy-6-methoxyquinolin-2-yl)pentyl]cyclopentyl]oxycarbonylamino]acetyl]pyrrolidine-2-carbonyl]amino]-3-methylpent-4-enoyl]amino]-oxidosulfanium
SMILESC=C[C@H](C)C(NC(=O)C1CCCN1C(=O)CNC(=O)O[C@@H]1CCCC1CCCCCc1nc2ccc(OC)cc2cc1O)C(=O)N[S+]([O-])C1CC1
InChIInChI=1S/C37H51N5O8S/c1-4-23(2)34(36(46)41-51(48)27-16-17-27)40-35(45)30-13-9-19-42(30)33(44)22-38-37(47)50-32-14-8-11-24(32)10-6-5-7-12-29-31(43)21-25-20-26(49-3)15-18-28(25)39-29/h4,15,18,20-21,23-24,27,30,32,34,43H,1,5-14,16-17,19,22H2,2-3H3,(H,38,47)(H,40,45)(H,41,46)/t23-,24?,30?,32+,34?,51?/m0/s1
InChIKeyFLDUUQWJADZAQP-PXDVIMGTSA-N
XLogP4.19
TPSA182.25 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds17
Heavy Atoms51
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500725.91
LogP ≤ 54.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze cyclopropyl-[[(3S)-2-[[1-[2-[[(1R)-2-[5-(3-hydroxy-6-methoxyquinolin-2-yl)pentyl]cyclopentyl]oxycarbonylamino]acetyl]pyrrolidine-2-carbonyl]amino]-3-methylpent-4-enoyl]amino]-oxidosulfanium with MolForge

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Related Compounds

(2S)-1-[(2S)-2-[[(1R,2R)-2-[5-(3,6-dimethoxyquinoxalin-2-yl)pentyl]cyclopropyl]oxycarbonylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxylic acid
CID 130182117
[(2R)-2-[5-(6-fluoro-3-oxo-4H-quinoxalin-2-yl)pentyl]cyclopentyl] N-[2-[(2S,3R)-2-acetyl-3-methylpyrrolidin-1-yl]-2-oxoethyl]carbamate
CID 129058044
N-[2-[(2S)-2-[[(1S)-1-(4-methoxyphenyl)ethyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]quinoline-2-carboxamide
CID 155387715
[(2R)-2-[5,5-difluoro-5-(6-methoxy-3-oxo-4H-quinoxalin-2-yl)pentyl]cyclopentyl] N-[2-[(2S,3R)-2-acetyl-3-ethylpyrrolidin-1-yl]-2-oxoethyl]carbamate
CID 137398041
[2-[5-[6-(2-aminoethoxy)-3-oxo-4H-quinoxalin-2-yl]pentyl]cyclopropyl] N-[2-[3-ethyl-2-(2-methylpropanoyl)pyrrolidin-1-yl]-2-oxoethyl]carbamate
CID 123524361
N-[2-[2-[[(1S)-1-[2-[(E)-2-cyclopropylethenyl]-4-methoxyphenyl]ethyl]carbamoyl]piperidin-1-yl]-2-oxoethyl]-6-fluoroquinoline-2-carboxamide
CID 178013811
methyl (2S)-2-[[(2S)-1-[2-[[(2R)-2-[[(2S)-1-[2-(phenylmethoxycarbonylamino)acetyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]propanoate
CID 98150484
methyl (2S)-2-[[(2S)-1-[2-[[(2S)-2-[[(2R)-1-[2-(phenylmethoxycarbonylamino)acetyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]propanoate
CID 124772891
cyclohexane;N-[(3S)-1-(cyclopropylsulfanylamino)-3-methyl-1-oxopent-4-en-2-yl]-1-(2-formamidoacetyl)pyrrolidine-2-carboxamide;7-(5-methoxyhexyl)-2H-isoquinolin-1-one
CID 143403873
[2-[5-[3-oxo-6-(trifluoromethyl)-4H-quinoxalin-2-yl]pentyl]cyclopentyl] N-[4,4-dimethyl-1-[3-methyl-2-(2-methylpropanoyl)pyrrolidin-1-yl]-1-oxopentan-2-yl]carbamate
CID 123994361
1-[(2S)-2-aminopropanoyl]-N-[(Z,3S)-3-methyl-1-[(1-methylcyclopropyl)sulfanylamino]-1-oxodec-4-en-2-yl]pyrrolidine-2-carboxamide;7-methoxy-3-methyl-1H-quinoxalin-2-one
CID 142505570
cyclopentyl N-[2-[2-[(1-amino-1-oxopent-4-en-2-yl)carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamate
CID 123961886

Frequently Asked Questions

What is the IUPAC name of cyclopropyl-[[(3S)-2-[[1-[2-[[(1R)-2-[5-(3-hydroxy-6-methoxyquinolin-2-yl)pentyl]cyclopentyl]oxycarbonylamino]acetyl]pyrrolidine-2-carbonyl]amino]-3-methylpent-4-enoyl]amino]-oxidosulfanium?
The IUPAC name of cyclopropyl-[[(3S)-2-[[1-[2-[[(1R)-2-[5-(3-hydroxy-6-methoxyquinolin-2-yl)pentyl]cyclopentyl]oxycarbonylamino]acetyl]pyrrolidine-2-carbonyl]amino]-3-methylpent-4-enoyl]amino]-oxidosulfanium (CID 174025008) is cyclopropyl-[[(3S)-2-[[1-[2-[[(1R)-2-[5-(3-hydroxy-6-methoxyquinolin-2-yl)pentyl]cyclopentyl]oxycarbonylamino]acetyl]pyrrolidine-2-carbonyl]amino]-3-methylpent-4-enoyl]amino]-oxidosulfanium.
What is the SMILES notation for cyclopropyl-[[(3S)-2-[[1-[2-[[(1R)-2-[5-(3-hydroxy-6-methoxyquinolin-2-yl)pentyl]cyclopentyl]oxycarbonylamino]acetyl]pyrrolidine-2-carbonyl]amino]-3-methylpent-4-enoyl]amino]-oxidosulfanium?
The canonical SMILES for cyclopropyl-[[(3S)-2-[[1-[2-[[(1R)-2-[5-(3-hydroxy-6-methoxyquinolin-2-yl)pentyl]cyclopentyl]oxycarbonylamino]acetyl]pyrrolidine-2-carbonyl]amino]-3-methylpent-4-enoyl]amino]-oxidosulfanium is C=C[C@H](C)C(NC(=O)C1CCCN1C(=O)CNC(=O)O[C@@H]1CCCC1CCCCCc1nc2ccc(OC)cc2cc1O)C(=O)N[S+]([O-])C1CC1.
What is the InChIKey of cyclopropyl-[[(3S)-2-[[1-[2-[[(1R)-2-[5-(3-hydroxy-6-methoxyquinolin-2-yl)pentyl]cyclopentyl]oxycarbonylamino]acetyl]pyrrolidine-2-carbonyl]amino]-3-methylpent-4-enoyl]amino]-oxidosulfanium?
The InChIKey is FLDUUQWJADZAQP-PXDVIMGTSA-N. The full InChI is InChI=1S/C37H51N5O8S/c1-4-23(2)34(36(46)41-51(48)27-16-17-27)40-35(45)30-13-9-19-42(30)33(44)22-38-37(47)50-32-14-8-11-24(32)10-6-5-7-12-29-31(43)21-25-20-26(49-3)15-18-28(25)39-29/h4,15,18,20-21,23-24,27,30,32,34,43H,1,5-14,16-17,19,22H2,2-3H3,(H,38,47)(H,40,45)(H,41,46)/t23-,24?,30?,32+,34?,51?/m0/s1.
What are the key properties of cyclopropyl-[[(3S)-2-[[1-[2-[[(1R)-2-[5-(3-hydroxy-6-methoxyquinolin-2-yl)pentyl]cyclopentyl]oxycarbonylamino]acetyl]pyrrolidine-2-carbonyl]amino]-3-methylpent-4-enoyl]amino]-oxidosulfanium?
cyclopropyl-[[(3S)-2-[[1-[2-[[(1R)-2-[5-(3-hydroxy-6-methoxyquinolin-2-yl)pentyl]cyclopentyl]oxycarbonylamino]acetyl]pyrrolidine-2-carbonyl]amino]-3-methylpent-4-enoyl]amino]-oxidosulfanium has a molecular weight of 725.91 g/mol, XLogP of 4.19, 17 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopropyl-[[(3S)-2-[[1-[2-[[(1R)-2-[5-(3-hydroxy-6-methoxyquinolin-2-yl)pentyl]cyclopentyl]oxycarbonylamino]acetyl]pyrrolidine-2-carbonyl]amino]-3-methylpent-4-enoyl]amino]-oxidosulfanium is sourced from PubChem (CID 174025008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).