4-methoxy-N-[(2S)-4-methyl-1-oxo-1-[[3-oxo-1-(2-oxopyrrolidin-3-yl)-4-(2,3,5,6-tetrafluorophenoxy)butan-2-yl]amino]pentan-2-yl]-1H-indole-2-carboxamide

C30H32F4N4O6 — CID 163226822

IUPAC4-methoxy-N-[(2S)-4-methyl-1-oxo-1-[[3-oxo-1-(2-oxopyrrolidin-3-yl)-4-(2,3,5,6-tetrafluorophenoxy)butan-2-yl]amino]pentan-2-yl]-1H-indole-2-carboxamide
SMILESCOc1cccc2[nH]c(C(=O)N[C@@H](CC(C)C)C(=O)NC(CC3CCNC3=O)C(=O)COc3c(F)c(F)cc(F)c3F)cc12
InChIInChI=1S/C30H32F4N4O6/c1-14(2)9-21(38-30(42)22-11-16-19(36-22)5-4-6-24(16)43-3)29(41)37-20(10-15-7-8-35-28(15)40)23(39)13-44-27-25(33)17(31)12-18(32)26(27)34/h4-6,11-12,14-15,20-21,36H,7-10,13H2,1-3H3,(H,35,40)(H,37,41)(H,38,42)/t15?,20?,21-/m0/s1
InChIKeyOVSKHIDIHKZOTF-UJWQOHNOSA-N
MW620.60 g/mol
LogP3.54
Rot. Bonds13

About 4-methoxy-N-[(2S)-4-methyl-1-oxo-1-[[3-oxo-1-(2-oxopyrrolidin-3-yl)-4-(2,3,5,6-tetrafluorophenoxy)butan-2-yl]amino]pentan-2-yl]-1H-indole-2-carboxamide

4-methoxy-N-[(2S)-4-methyl-1-oxo-1-[[3-oxo-1-(2-oxopyrrolidin-3-yl)-4-(2,3,5,6-tetrafluorophenoxy)butan-2-yl]amino]pentan-2-yl]-1H-indole-2-carboxamide (PubChem CID 163226822) has the molecular formula C30H32F4N4O6 and a molecular weight of 620.60 g/mol. Its IUPAC name is 4-methoxy-N-[(2S)-4-methyl-1-oxo-1-[[3-oxo-1-(2-oxopyrrolidin-3-yl)-4-(2,3,5,6-tetrafluorophenoxy)butan-2-yl]amino]pentan-2-yl]-1H-indole-2-carboxamide.

Molecular Properties

Compound Name4-methoxy-N-[(2S)-4-methyl-1-oxo-1-[[3-oxo-1-(2-oxopyrrolidin-3-yl)-4-(2,3,5,6-tetrafluorophenoxy)butan-2-yl]amino]pentan-2-yl]-1H-indole-2-carboxamide
PubChem CID163226822
Molecular FormulaC30H32F4N4O6
Molecular Weight620.60 g/mol
Exact Mass620.23
IUPAC Name4-methoxy-N-[(2S)-4-methyl-1-oxo-1-[[3-oxo-1-(2-oxopyrrolidin-3-yl)-4-(2,3,5,6-tetrafluorophenoxy)butan-2-yl]amino]pentan-2-yl]-1H-indole-2-carboxamide
SMILESCOc1cccc2[nH]c(C(=O)N[C@@H](CC(C)C)C(=O)NC(CC3CCNC3=O)C(=O)COc3c(F)c(F)cc(F)c3F)cc12
InChIInChI=1S/C30H32F4N4O6/c1-14(2)9-21(38-30(42)22-11-16-19(36-22)5-4-6-24(16)43-3)29(41)37-20(10-15-7-8-35-28(15)40)23(39)13-44-27-25(33)17(31)12-18(32)26(27)34/h4-6,11-12,14-15,20-21,36H,7-10,13H2,1-3H3,(H,35,40)(H,37,41)(H,38,42)/t15?,20?,21-/m0/s1
InChIKeyOVSKHIDIHKZOTF-UJWQOHNOSA-N
XLogP3.54
TPSA138.62 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500620.60
LogP ≤ 53.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

4-methoxy-N-[(2S)-4-methyl-1-oxo-1-[[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(2,3,5,6-tetrafluorophenoxy)butan-2-yl]amino]pentan-2-yl]-1H-indole-2-carboxamide
CID 166170657
N-[(2S)-1-[[(2S)-4-(difluoromethoxy)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-4-methoxy-1H-indole-2-carboxamide
CID 166170236
N-[(2R)-1-[[(2S)-4-hydroxy-3-oxo-1-(2-oxopyrrolidin-3-yl)butan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-4-methoxy-1H-indole-2-carboxamide
CID 166611577
N-[1-[[4-hydroxy-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-4-methoxy-1H-indole-2-carboxamide
CID 166744875
[3-[[2-[(4-methoxy-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]amino]-2-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butyl] hydrogen carbonate
CID 175250674
(2S)-2-[[(2S)-2-[(4-methoxy-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoic acid
CID 156847051
N-[1-[[1-amino-1-oxo-3-(2-oxopyrrolidin-3-yl)propan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-4-methoxy-1H-indole-2-carboxamide
CID 166840713
[3-[[2-[(4-methoxy-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]amino]-2-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butyl] dimethyl phosphate
CID 175250720
[(3S)-3-[[(2S)-2-[(4-methoxy-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]amino]-2-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butyl] pyridine-2-carboxylate
CID 156882208
phosphono (2S)-2-[[(2S)-2-[(4-methoxy-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate
CID 166948717
[(3S)-3-[[(2S)-2-[(4-methoxy-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]amino]-2-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butyl] 2-phenylacetate
CID 162396326
[(3R)-3-[[(2R)-2-[(4-methoxy-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]amino]-2-oxo-4-(2-oxopyrrolidin-3-yl)butyl] 4-methylbenzoate
CID 11628550

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-N-[(2S)-4-methyl-1-oxo-1-[[3-oxo-1-(2-oxopyrrolidin-3-yl)-4-(2,3,5,6-tetrafluorophenoxy)butan-2-yl]amino]pentan-2-yl]-1H-indole-2-carboxamide?
The IUPAC name of 4-methoxy-N-[(2S)-4-methyl-1-oxo-1-[[3-oxo-1-(2-oxopyrrolidin-3-yl)-4-(2,3,5,6-tetrafluorophenoxy)butan-2-yl]amino]pentan-2-yl]-1H-indole-2-carboxamide (CID 163226822) is 4-methoxy-N-[(2S)-4-methyl-1-oxo-1-[[3-oxo-1-(2-oxopyrrolidin-3-yl)-4-(2,3,5,6-tetrafluorophenoxy)butan-2-yl]amino]pentan-2-yl]-1H-indole-2-carboxamide.
What is the SMILES notation for 4-methoxy-N-[(2S)-4-methyl-1-oxo-1-[[3-oxo-1-(2-oxopyrrolidin-3-yl)-4-(2,3,5,6-tetrafluorophenoxy)butan-2-yl]amino]pentan-2-yl]-1H-indole-2-carboxamide?
The canonical SMILES for 4-methoxy-N-[(2S)-4-methyl-1-oxo-1-[[3-oxo-1-(2-oxopyrrolidin-3-yl)-4-(2,3,5,6-tetrafluorophenoxy)butan-2-yl]amino]pentan-2-yl]-1H-indole-2-carboxamide is COc1cccc2[nH]c(C(=O)N[C@@H](CC(C)C)C(=O)NC(CC3CCNC3=O)C(=O)COc3c(F)c(F)cc(F)c3F)cc12.
What is the InChIKey of 4-methoxy-N-[(2S)-4-methyl-1-oxo-1-[[3-oxo-1-(2-oxopyrrolidin-3-yl)-4-(2,3,5,6-tetrafluorophenoxy)butan-2-yl]amino]pentan-2-yl]-1H-indole-2-carboxamide?
The InChIKey is OVSKHIDIHKZOTF-UJWQOHNOSA-N. The full InChI is InChI=1S/C30H32F4N4O6/c1-14(2)9-21(38-30(42)22-11-16-19(36-22)5-4-6-24(16)43-3)29(41)37-20(10-15-7-8-35-28(15)40)23(39)13-44-27-25(33)17(31)12-18(32)26(27)34/h4-6,11-12,14-15,20-21,36H,7-10,13H2,1-3H3,(H,35,40)(H,37,41)(H,38,42)/t15?,20?,21-/m0/s1.
What are the key properties of 4-methoxy-N-[(2S)-4-methyl-1-oxo-1-[[3-oxo-1-(2-oxopyrrolidin-3-yl)-4-(2,3,5,6-tetrafluorophenoxy)butan-2-yl]amino]pentan-2-yl]-1H-indole-2-carboxamide?
4-methoxy-N-[(2S)-4-methyl-1-oxo-1-[[3-oxo-1-(2-oxopyrrolidin-3-yl)-4-(2,3,5,6-tetrafluorophenoxy)butan-2-yl]amino]pentan-2-yl]-1H-indole-2-carboxamide has a molecular weight of 620.60 g/mol, XLogP of 3.54, 13 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-N-[(2S)-4-methyl-1-oxo-1-[[3-oxo-1-(2-oxopyrrolidin-3-yl)-4-(2,3,5,6-tetrafluorophenoxy)butan-2-yl]amino]pentan-2-yl]-1H-indole-2-carboxamide is sourced from PubChem (CID 163226822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).