(2S,4R)-4-(1,1-difluoropropyl)-N-[(2S)-3,4-dioxo-1-[(3S)-2-oxopiperidin-3-yl]-4-(propan-2-ylamino)butan-2-yl]-1-(4-methoxy-1H-indole-2-carbonyl)pyrrolidine-2-carboxamide

C30H39F2N5O6 — CID 166936389

IUPAC(2S,4R)-4-(1,1-difluoropropyl)-N-[(2S)-3,4-dioxo-1-[(3S)-2-oxopiperidin-3-yl]-4-(propan-2-ylamino)butan-2-yl]-1-(4-methoxy-1H-indole-2-carbonyl)pyrrolidine-2-carboxamide
SMILESCCC(F)(F)[C@@H]1C[C@@H](C(=O)N[C@@H](C[C@@H]2CCCNC2=O)C(=O)C(=O)NC(C)C)N(C(=O)c2cc3c(OC)cccc3[nH]2)C1
InChIInChI=1S/C30H39F2N5O6/c1-5-30(31,32)18-13-23(37(15-18)29(42)22-14-19-20(35-22)9-6-10-24(19)43-4)27(40)36-21(25(38)28(41)34-16(2)3)12-17-8-7-11-33-26(17)39/h6,9-10,14,16-18,21,23,35H,5,7-8,11-13,15H2,1-4H3,(H,33,39)(H,34,41)(H,36,40)/t17-,18+,21-,23-/m0/s1
InChIKeyUAUVNGPDWJEHCK-OXHIVJRSSA-N
MW603.67 g/mol
LogP2.55
Rot. Bonds11

About (2S,4R)-4-(1,1-difluoropropyl)-N-[(2S)-3,4-dioxo-1-[(3S)-2-oxopiperidin-3-yl]-4-(propan-2-ylamino)butan-2-yl]-1-(4-methoxy-1H-indole-2-carbonyl)pyrrolidine-2-carboxamide

(2S,4R)-4-(1,1-difluoropropyl)-N-[(2S)-3,4-dioxo-1-[(3S)-2-oxopiperidin-3-yl]-4-(propan-2-ylamino)butan-2-yl]-1-(4-methoxy-1H-indole-2-carbonyl)pyrrolidine-2-carboxamide (PubChem CID 166936389) has the molecular formula C30H39F2N5O6 and a molecular weight of 603.67 g/mol. Its IUPAC name is (2S,4R)-4-(1,1-difluoropropyl)-N-[(2S)-3,4-dioxo-1-[(3S)-2-oxopiperidin-3-yl]-4-(propan-2-ylamino)butan-2-yl]-1-(4-methoxy-1H-indole-2-carbonyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-4-(1,1-difluoropropyl)-N-[(2S)-3,4-dioxo-1-[(3S)-2-oxopiperidin-3-yl]-4-(propan-2-ylamino)butan-2-yl]-1-(4-methoxy-1H-indole-2-carbonyl)pyrrolidine-2-carboxamide
PubChem CID166936389
Molecular FormulaC30H39F2N5O6
Molecular Weight603.67 g/mol
Exact Mass603.29
IUPAC Name(2S,4R)-4-(1,1-difluoropropyl)-N-[(2S)-3,4-dioxo-1-[(3S)-2-oxopiperidin-3-yl]-4-(propan-2-ylamino)butan-2-yl]-1-(4-methoxy-1H-indole-2-carbonyl)pyrrolidine-2-carboxamide
SMILESCCC(F)(F)[C@@H]1C[C@@H](C(=O)N[C@@H](C[C@@H]2CCCNC2=O)C(=O)C(=O)NC(C)C)N(C(=O)c2cc3c(OC)cccc3[nH]2)C1
InChIInChI=1S/C30H39F2N5O6/c1-5-30(31,32)18-13-23(37(15-18)29(42)22-14-19-20(35-22)9-6-10-24(19)43-4)27(40)36-21(25(38)28(41)34-16(2)3)12-17-8-7-11-33-26(17)39/h6,9-10,14,16-18,21,23,35H,5,7-8,11-13,15H2,1-4H3,(H,33,39)(H,34,41)(H,36,40)/t17-,18+,21-,23-/m0/s1
InChIKeyUAUVNGPDWJEHCK-OXHIVJRSSA-N
XLogP2.55
TPSA149.70 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500603.67
LogP ≤ 52.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2S,4R)-4-(1,1-difluoropropyl)-N-[(2S)-3,4-dioxo-1-[(3S)-2-oxopiperidin-3-yl]-4-(propan-2-ylamino)butan-2-yl]-1-(4-methoxy-1H-indole-2-carbonyl)pyrrolidine-2-carboxamide with MolForge

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Related Compounds

(2S,4S)-N-[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-4-fluoro-1-(4-methoxy-1H-indole-2-carbonyl)pyrrolidine-2-carboxamide
CID 171530313
(2S)-2-[[2-(4-methoxy-1H-indole-2-carbonyl)-2-aza-5-silaspiro[4.4]nonane-3-carbonyl]amino]-3-[(3S)-2-oxopiperidin-3-yl]propanoic acid
CID 174050698
(2S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-4-(2-fluoropropan-2-yl)-1-(4-methoxy-1H-indole-2-carbonyl)pyrrolidine-2-carboxamide
CID 166840231
(2S)-4-tert-butyl-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-1-(4-methoxy-1H-indole-2-carbonyl)pyrrolidine-2-carboxamide
CID 170025104
(4S)-4-tert-butyl-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-1-(4-methoxy-1H-indole-2-carbonyl)pyrrolidine-2-carboxamide
CID 166893768
methyl (2S)-2-[[(2S,4S)-4-methoxy-1-(4-methoxy-1H-indole-2-carbonyl)-4-(trifluoromethyl)pyrrolidine-2-carbonyl]amino]-3-[(3S)-2-oxopiperidin-3-yl]propanoate
CID 162479066
N-[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]-3-(4-methoxy-1H-indole-2-carbonyl)-3-azabicyclo[4.1.0]heptane-4-carboxamide
CID 162478714
N-[1-amino-1-oxo-3-(2-oxopyrrolidin-3-yl)propan-2-yl]-1-(4-methoxy-1H-indole-2-carbonyl)-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-2-carboxamide
CID 175458577
(2S)-N-[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-4-cyclohexyl-1-(4-methoxy-1H-indole-2-carbonyl)pyrrolidine-2-carboxamide
CID 166840752
(2S,4S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]-4-cyclopentyl-1-(4-methoxy-1H-indole-2-carbonyl)pyrrolidine-2-carboxamide
CID 166892895
N-[3,4-dioxo-1-(2-oxopiperidin-3-yl)pentan-2-yl]-3-(4-methoxy-1H-indole-2-carbonyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 163860399
(2S)-2-[[(2S,4S)-1-(4-methoxy-1H-indole-2-carbonyl)-4-phenylpyrrolidine-2-carbonyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoyl cyanide
CID 172510954

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-(1,1-difluoropropyl)-N-[(2S)-3,4-dioxo-1-[(3S)-2-oxopiperidin-3-yl]-4-(propan-2-ylamino)butan-2-yl]-1-(4-methoxy-1H-indole-2-carbonyl)pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-4-(1,1-difluoropropyl)-N-[(2S)-3,4-dioxo-1-[(3S)-2-oxopiperidin-3-yl]-4-(propan-2-ylamino)butan-2-yl]-1-(4-methoxy-1H-indole-2-carbonyl)pyrrolidine-2-carboxamide (CID 166936389) is (2S,4R)-4-(1,1-difluoropropyl)-N-[(2S)-3,4-dioxo-1-[(3S)-2-oxopiperidin-3-yl]-4-(propan-2-ylamino)butan-2-yl]-1-(4-methoxy-1H-indole-2-carbonyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-4-(1,1-difluoropropyl)-N-[(2S)-3,4-dioxo-1-[(3S)-2-oxopiperidin-3-yl]-4-(propan-2-ylamino)butan-2-yl]-1-(4-methoxy-1H-indole-2-carbonyl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-4-(1,1-difluoropropyl)-N-[(2S)-3,4-dioxo-1-[(3S)-2-oxopiperidin-3-yl]-4-(propan-2-ylamino)butan-2-yl]-1-(4-methoxy-1H-indole-2-carbonyl)pyrrolidine-2-carboxamide is CCC(F)(F)[C@@H]1C[C@@H](C(=O)N[C@@H](C[C@@H]2CCCNC2=O)C(=O)C(=O)NC(C)C)N(C(=O)c2cc3c(OC)cccc3[nH]2)C1.
What is the InChIKey of (2S,4R)-4-(1,1-difluoropropyl)-N-[(2S)-3,4-dioxo-1-[(3S)-2-oxopiperidin-3-yl]-4-(propan-2-ylamino)butan-2-yl]-1-(4-methoxy-1H-indole-2-carbonyl)pyrrolidine-2-carboxamide?
The InChIKey is UAUVNGPDWJEHCK-OXHIVJRSSA-N. The full InChI is InChI=1S/C30H39F2N5O6/c1-5-30(31,32)18-13-23(37(15-18)29(42)22-14-19-20(35-22)9-6-10-24(19)43-4)27(40)36-21(25(38)28(41)34-16(2)3)12-17-8-7-11-33-26(17)39/h6,9-10,14,16-18,21,23,35H,5,7-8,11-13,15H2,1-4H3,(H,33,39)(H,34,41)(H,36,40)/t17-,18+,21-,23-/m0/s1.
What are the key properties of (2S,4R)-4-(1,1-difluoropropyl)-N-[(2S)-3,4-dioxo-1-[(3S)-2-oxopiperidin-3-yl]-4-(propan-2-ylamino)butan-2-yl]-1-(4-methoxy-1H-indole-2-carbonyl)pyrrolidine-2-carboxamide?
(2S,4R)-4-(1,1-difluoropropyl)-N-[(2S)-3,4-dioxo-1-[(3S)-2-oxopiperidin-3-yl]-4-(propan-2-ylamino)butan-2-yl]-1-(4-methoxy-1H-indole-2-carbonyl)pyrrolidine-2-carboxamide has a molecular weight of 603.67 g/mol, XLogP of 2.55, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-(1,1-difluoropropyl)-N-[(2S)-3,4-dioxo-1-[(3S)-2-oxopiperidin-3-yl]-4-(propan-2-ylamino)butan-2-yl]-1-(4-methoxy-1H-indole-2-carbonyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 166936389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).