(3S)-3-[[(2S)-4,4-dimethyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-4-(5-fluoro-2,3-dihydroindol-1-yl)butanoic acid

C27H34FN3O5 — CID 69194247

IUPAC(3S)-3-[[(2S)-4,4-dimethyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-4-(5-fluoro-2,3-dihydroindol-1-yl)butanoic acid
SMILESCC(C)(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CC(=O)O)CN1CCc2cc(F)ccc21
InChIInChI=1S/C27H34FN3O5/c1-27(2,3)15-22(30-26(35)36-17-18-7-5-4-6-8-18)25(34)29-21(14-24(32)33)16-31-12-11-19-13-20(28)9-10-23(19)31/h4-10,13,21-22H,11-12,14-17H2,1-3H3,(H,29,34)(H,30,35)(H,32,33)/t21-,22-/m0/s1
InChIKeyJRFPNWMRQGKBJW-VXKWHMMOSA-N
MW499.58 g/mol
LogP3.88
Rot. Bonds10

About (3S)-3-[[(2S)-4,4-dimethyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-4-(5-fluoro-2,3-dihydroindol-1-yl)butanoic acid

(3S)-3-[[(2S)-4,4-dimethyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-4-(5-fluoro-2,3-dihydroindol-1-yl)butanoic acid (PubChem CID 69194247) has the molecular formula C27H34FN3O5 and a molecular weight of 499.58 g/mol. Its IUPAC name is (3S)-3-[[(2S)-4,4-dimethyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-4-(5-fluoro-2,3-dihydroindol-1-yl)butanoic acid.

Molecular Properties

Compound Name(3S)-3-[[(2S)-4,4-dimethyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-4-(5-fluoro-2,3-dihydroindol-1-yl)butanoic acid
PubChem CID69194247
Molecular FormulaC27H34FN3O5
Molecular Weight499.58 g/mol
Exact Mass499.25
IUPAC Name(3S)-3-[[(2S)-4,4-dimethyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-4-(5-fluoro-2,3-dihydroindol-1-yl)butanoic acid
SMILESCC(C)(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CC(=O)O)CN1CCc2cc(F)ccc21
InChIInChI=1S/C27H34FN3O5/c1-27(2,3)15-22(30-26(35)36-17-18-7-5-4-6-8-18)25(34)29-21(14-24(32)33)16-31-12-11-19-13-20(28)9-10-23(19)31/h4-10,13,21-22H,11-12,14-17H2,1-3H3,(H,29,34)(H,30,35)(H,32,33)/t21-,22-/m0/s1
InChIKeyJRFPNWMRQGKBJW-VXKWHMMOSA-N
XLogP3.88
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.58
LogP ≤ 53.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(3S)-3-[[4,4-dimethyl-2-[(3-methylphenyl)sulfonylamino]pentanoyl]amino]-4-(5-fluoro-2,3-dihydroindol-1-yl)butanoic acid
CID 69195006
tert-butyl 4-(5-fluoro-2,3-dihydroindol-1-yl)-3-[[(2S)-2-[(3-methoxybenzoyl)amino]-4,4-dimethylpentanoyl]amino]butanoate
CID 69196088
N-[(2S)-1-[[(2S)-1-cyano-3-(5-fluoro-2,3-dihydroindol-1-yl)propan-2-yl]amino]-4,4-dimethyl-1-oxopentan-2-yl]-3-methoxybenzamide
CID 69195734
[1-(5-fluoro-2,3-dihydroindol-1-yl)-3-phenylmethoxypropan-2-yl] N-tert-butylcarbamate
CID 175245404
N-[(2S)-3-cyclohexyl-1-[[(2R)-1-(5-fluoro-2,3-dihydroindol-1-yl)-3-phenylmethoxypropan-2-yl]amino]-1-oxopropan-2-yl]-3-methoxybenzamide
CID 69195896
(2R)-4,4-dimethyl-2-(phenylmethoxycarbonylamino)pentanoate
CID 7020253
methyl (2S)-2-[[(2S)-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-3-(2-oxopyrrolidin-1-yl)propanoate
CID 10721962
benzyl N-[(2S)-1-[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 41275132
(3S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid
CID 10903400
(3S)-3-(phenylmethoxycarbonylamino)hexanoic acid
CID 102254929
(3S)-4-[[(1R)-1-carboxyethyl]amino]-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid
CID 70372183
N-[(1R)-1-(2,4-dichlorophenyl)-2-[[(2R)-1-(5-fluoro-2,3-dihydroindol-1-yl)-3-phenylmethoxypropan-2-yl]amino]-2-oxoethyl]furan-2-carboxamide
CID 69196149

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[(2S)-4,4-dimethyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-4-(5-fluoro-2,3-dihydroindol-1-yl)butanoic acid?
The IUPAC name of (3S)-3-[[(2S)-4,4-dimethyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-4-(5-fluoro-2,3-dihydroindol-1-yl)butanoic acid (CID 69194247) is (3S)-3-[[(2S)-4,4-dimethyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-4-(5-fluoro-2,3-dihydroindol-1-yl)butanoic acid.
What is the SMILES notation for (3S)-3-[[(2S)-4,4-dimethyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-4-(5-fluoro-2,3-dihydroindol-1-yl)butanoic acid?
The canonical SMILES for (3S)-3-[[(2S)-4,4-dimethyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-4-(5-fluoro-2,3-dihydroindol-1-yl)butanoic acid is CC(C)(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CC(=O)O)CN1CCc2cc(F)ccc21.
What is the InChIKey of (3S)-3-[[(2S)-4,4-dimethyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-4-(5-fluoro-2,3-dihydroindol-1-yl)butanoic acid?
The InChIKey is JRFPNWMRQGKBJW-VXKWHMMOSA-N. The full InChI is InChI=1S/C27H34FN3O5/c1-27(2,3)15-22(30-26(35)36-17-18-7-5-4-6-8-18)25(34)29-21(14-24(32)33)16-31-12-11-19-13-20(28)9-10-23(19)31/h4-10,13,21-22H,11-12,14-17H2,1-3H3,(H,29,34)(H,30,35)(H,32,33)/t21-,22-/m0/s1.
What are the key properties of (3S)-3-[[(2S)-4,4-dimethyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-4-(5-fluoro-2,3-dihydroindol-1-yl)butanoic acid?
(3S)-3-[[(2S)-4,4-dimethyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-4-(5-fluoro-2,3-dihydroindol-1-yl)butanoic acid has a molecular weight of 499.58 g/mol, XLogP of 3.88, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[(2S)-4,4-dimethyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-4-(5-fluoro-2,3-dihydroindol-1-yl)butanoic acid is sourced from PubChem (CID 69194247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).