N-[(2S)-1-[[(2S)-1-[[(2S)-1-[(2S)-2-[(4-fluorophenoxy)methyl]pyrrolidin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]piperidine-1-carboxamide

C40H55FN6O5 — CID 118731981

IUPACN-[(2S)-1-[[(2S)-1-[[(2S)-1-[(2S)-2-[(4-fluorophenoxy)methyl]pyrrolidin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]piperidine-1-carboxamide
SMILESCC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)N1CCCCC1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N1CCC[C@H]1COc1ccc(F)cc1
InChIInChI=1S/C40H55FN6O5/c1-26(2)21-34(43-38(49)35(22-27(3)4)45-40(51)46-18-8-5-9-19-46)37(48)44-36(23-28-24-42-33-13-7-6-12-32(28)33)39(50)47-20-10-11-30(47)25-52-31-16-14-29(41)15-17-31/h6-7,12-17,24,26-27,30,34-36,42H,5,8-11,18-23,25H2,1-4H3,(H,43,49)(H,44,48)(H,45,51)/t30-,34-,35-,36-/m0/s1
InChIKeyHBWWWEUVHSVZIM-NHXLNYOLSA-N
MW718.92 g/mol
LogP5.55
Rot. Bonds15

About N-[(2S)-1-[[(2S)-1-[[(2S)-1-[(2S)-2-[(4-fluorophenoxy)methyl]pyrrolidin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]piperidine-1-carboxamide

N-[(2S)-1-[[(2S)-1-[[(2S)-1-[(2S)-2-[(4-fluorophenoxy)methyl]pyrrolidin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]piperidine-1-carboxamide (PubChem CID 118731981) has the molecular formula C40H55FN6O5 and a molecular weight of 718.92 g/mol. Its IUPAC name is N-[(2S)-1-[[(2S)-1-[[(2S)-1-[(2S)-2-[(4-fluorophenoxy)methyl]pyrrolidin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]piperidine-1-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-[[(2S)-1-[[(2S)-1-[(2S)-2-[(4-fluorophenoxy)methyl]pyrrolidin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]piperidine-1-carboxamide
PubChem CID118731981
Molecular FormulaC40H55FN6O5
Molecular Weight718.92 g/mol
Exact Mass718.42
IUPAC NameN-[(2S)-1-[[(2S)-1-[[(2S)-1-[(2S)-2-[(4-fluorophenoxy)methyl]pyrrolidin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]piperidine-1-carboxamide
SMILESCC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)N1CCCCC1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N1CCC[C@H]1COc1ccc(F)cc1
InChIInChI=1S/C40H55FN6O5/c1-26(2)21-34(43-38(49)35(22-27(3)4)45-40(51)46-18-8-5-9-19-46)37(48)44-36(23-28-24-42-33-13-7-6-12-32(28)33)39(50)47-20-10-11-30(47)25-52-31-16-14-29(41)15-17-31/h6-7,12-17,24,26-27,30,34-36,42H,5,8-11,18-23,25H2,1-4H3,(H,43,49)(H,44,48)(H,45,51)/t30-,34-,35-,36-/m0/s1
InChIKeyHBWWWEUVHSVZIM-NHXLNYOLSA-N
XLogP5.55
TPSA135.87 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500718.92
LogP ≤ 55.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze N-[(2S)-1-[[(2S)-1-[[(2S)-1-[(2S)-2-[(4-fluorophenoxy)methyl]pyrrolidin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]piperidine-1-carboxamide with MolForge

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Related Compounds

N-[(2S)-1-[[(2S)-1-[[(1S)-2-[(2S)-2-[(4-fluorophenoxy)methyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]morpholine-4-carboxamide
CID 102600384
N-[(3,5-difluorophenyl)methyl]-N'-[3-(1H-indol-3-yl)-1-[2-(methoxymethyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]-2-methylpropanediamide
CID 69280040
N-[1-(azepan-1-yl)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-methylpropanamide
CID 55647817
N-[3-(1H-indol-3-yl)-1-oxo-1-piperidin-1-ylpropan-2-yl]-2-methylpropanamide
CID 42698643
tert-butyl 2-[[(2R)-2-(azepane-1-carbonylamino)-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-phenylmethoxyphenyl)propanoate
CID 70060277
sodium (2R)-2-[[(2R)-2-[[(2S)-2-(azepane-1-carbonylamino)-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(2,5-dichlorophenyl)propanoate
CID 23680067
1-[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxylic acid
CID 18253503
2-[(1R)-1-[[(2S)-2-(azepane-1-carbonylamino)-4-methylpentanoyl]amino]-2-(1H-indol-3-yl)ethyl]-1H-imidazole-4,5-dicarboxylic acid
CID 67778576
2-[[1-[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid
CID 19949111
(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-aminopropanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoic acid
CID 15980047
(3R)-3-[[(2R)-2-[[(2S)-2-[[(2R)-2-formamido-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-[(2R)-2-methylpyrrolidin-1-yl]-4-oxobutanoic acid
CID 155081798
N-[(3,5-difluorophenyl)methyl]-N'-[3-(1H-indol-3-yl)-1-oxo-1-piperidin-1-ylpropan-2-yl]-2-methylpropanediamide
CID 69283624

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[[(2S)-1-[[(2S)-1-[(2S)-2-[(4-fluorophenoxy)methyl]pyrrolidin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]piperidine-1-carboxamide?
The IUPAC name of N-[(2S)-1-[[(2S)-1-[[(2S)-1-[(2S)-2-[(4-fluorophenoxy)methyl]pyrrolidin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]piperidine-1-carboxamide (CID 118731981) is N-[(2S)-1-[[(2S)-1-[[(2S)-1-[(2S)-2-[(4-fluorophenoxy)methyl]pyrrolidin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]piperidine-1-carboxamide.
What is the SMILES notation for N-[(2S)-1-[[(2S)-1-[[(2S)-1-[(2S)-2-[(4-fluorophenoxy)methyl]pyrrolidin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]piperidine-1-carboxamide?
The canonical SMILES for N-[(2S)-1-[[(2S)-1-[[(2S)-1-[(2S)-2-[(4-fluorophenoxy)methyl]pyrrolidin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]piperidine-1-carboxamide is CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)N1CCCCC1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N1CCC[C@H]1COc1ccc(F)cc1.
What is the InChIKey of N-[(2S)-1-[[(2S)-1-[[(2S)-1-[(2S)-2-[(4-fluorophenoxy)methyl]pyrrolidin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]piperidine-1-carboxamide?
The InChIKey is HBWWWEUVHSVZIM-NHXLNYOLSA-N. The full InChI is InChI=1S/C40H55FN6O5/c1-26(2)21-34(43-38(49)35(22-27(3)4)45-40(51)46-18-8-5-9-19-46)37(48)44-36(23-28-24-42-33-13-7-6-12-32(28)33)39(50)47-20-10-11-30(47)25-52-31-16-14-29(41)15-17-31/h6-7,12-17,24,26-27,30,34-36,42H,5,8-11,18-23,25H2,1-4H3,(H,43,49)(H,44,48)(H,45,51)/t30-,34-,35-,36-/m0/s1.
What are the key properties of N-[(2S)-1-[[(2S)-1-[[(2S)-1-[(2S)-2-[(4-fluorophenoxy)methyl]pyrrolidin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]piperidine-1-carboxamide?
N-[(2S)-1-[[(2S)-1-[[(2S)-1-[(2S)-2-[(4-fluorophenoxy)methyl]pyrrolidin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]piperidine-1-carboxamide has a molecular weight of 718.92 g/mol, XLogP of 5.55, 15 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[[(2S)-1-[[(2S)-1-[(2S)-2-[(4-fluorophenoxy)methyl]pyrrolidin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]piperidine-1-carboxamide is sourced from PubChem (CID 118731981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).