(4S)-4-[[2-[2,3-dihydro-1H-inden-2-yl-[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]acetyl]amino]-2,2-difluoro-6-methyl-3-oxoheptanoic acid

C32H39F2N3O7 — CID 11758501

IUPAC(4S)-4-[[2-[2,3-dihydro-1H-inden-2-yl-[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]acetyl]amino]-2,2-difluoro-6-methyl-3-oxoheptanoic acid
SMILESCC(C)C[C@H](NC(=O)CN(C(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C)C1Cc2ccccc2C1)C(=O)C(F)(F)C(=O)O
InChIInChI=1S/C32H39F2N3O7/c1-19(2)14-25(28(39)32(33,34)30(41)42)35-26(38)17-37(24-15-22-12-8-9-13-23(22)16-24)29(40)27(20(3)4)36-31(43)44-18-21-10-6-5-7-11-21/h5-13,19-20,24-25,27H,14-18H2,1-4H3,(H,35,38)(H,36,43)(H,41,42)/t25-,27-/m0/s1
InChIKeyWAMNVUQSFYYDFT-BDYUSTAISA-N
MW615.67 g/mol
LogP3.75
Rot. Bonds14

About (4S)-4-[[2-[2,3-dihydro-1H-inden-2-yl-[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]acetyl]amino]-2,2-difluoro-6-methyl-3-oxoheptanoic acid

(4S)-4-[[2-[2,3-dihydro-1H-inden-2-yl-[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]acetyl]amino]-2,2-difluoro-6-methyl-3-oxoheptanoic acid (PubChem CID 11758501) has the molecular formula C32H39F2N3O7 and a molecular weight of 615.67 g/mol. Its IUPAC name is (4S)-4-[[2-[2,3-dihydro-1H-inden-2-yl-[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]acetyl]amino]-2,2-difluoro-6-methyl-3-oxoheptanoic acid.

Molecular Properties

Compound Name(4S)-4-[[2-[2,3-dihydro-1H-inden-2-yl-[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]acetyl]amino]-2,2-difluoro-6-methyl-3-oxoheptanoic acid
PubChem CID11758501
Molecular FormulaC32H39F2N3O7
Molecular Weight615.67 g/mol
Exact Mass615.28
IUPAC Name(4S)-4-[[2-[2,3-dihydro-1H-inden-2-yl-[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]acetyl]amino]-2,2-difluoro-6-methyl-3-oxoheptanoic acid
SMILESCC(C)C[C@H](NC(=O)CN(C(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C)C1Cc2ccccc2C1)C(=O)C(F)(F)C(=O)O
InChIInChI=1S/C32H39F2N3O7/c1-19(2)14-25(28(39)32(33,34)30(41)42)35-26(38)17-37(24-15-22-12-8-9-13-23(22)16-24)29(40)27(20(3)4)36-31(43)44-18-21-10-6-5-7-11-21/h5-13,19-20,24-25,27H,14-18H2,1-4H3,(H,35,38)(H,36,43)(H,41,42)/t25-,27-/m0/s1
InChIKeyWAMNVUQSFYYDFT-BDYUSTAISA-N
XLogP3.75
TPSA142.11 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500615.67
LogP ≤ 53.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze (4S)-4-[[2-[2,3-dihydro-1H-inden-2-yl-[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]acetyl]amino]-2,2-difluoro-6-methyl-3-oxoheptanoic acid with MolForge

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Related Compounds

benzyl N-[(2S)-1-[2,3-dihydro-1H-inden-2-yl-[2-[[(2S)-3-methyl-1-oxo-1-[4-(trifluoromethyl)phenyl]butan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 73349817
benzyl N-[1-[[3-methyl-1-oxo-1-[[1-oxo-1-[(1,1,1-trifluoro-5-methyl-2-oxohexan-3-yl)amino]propan-2-yl]amino]butan-2-yl]amino]-1-oxopropan-2-yl]carbamate
CID 71123057
(2S)-4-methyl-2-[[2-[methyl-[2-(phenylmethoxycarbonylamino)propanoyl]amino]acetyl]amino]pentanoic acid
CID 135173034
2-[(2-benzamido-3-methylbutanoyl)-(2,3-dihydro-1H-inden-2-yl)amino]acetic acid
CID 54183225
benzyl N-(1-amino-4-methyl-1-oxopentan-2-yl)carbamate
CID 5147892
[benzyl-[[(2S)-3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]carbamoyl]amino] (2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoate
CID 102224726
(2S)-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]propanoic acid
CID 6992475
benzyl N-[(2S)-1-[[(1S,3S)-2-hydroxy-3-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]cyclopentyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 10793827
benzyl N-[(2S)-1-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 14506335
tert-butyl (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 15600481
benzyl N-[(2S)-4-methyl-1-[2-[(2-methylpropan-2-yl)oxycarbonyl]hydrazinyl]-1-oxopentan-2-yl]carbamate
CID 162739094
benzyl N-[1-[[3-[benzyl-[4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-2-oxopropyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 20586063

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[[2-[2,3-dihydro-1H-inden-2-yl-[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]acetyl]amino]-2,2-difluoro-6-methyl-3-oxoheptanoic acid?
The IUPAC name of (4S)-4-[[2-[2,3-dihydro-1H-inden-2-yl-[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]acetyl]amino]-2,2-difluoro-6-methyl-3-oxoheptanoic acid (CID 11758501) is (4S)-4-[[2-[2,3-dihydro-1H-inden-2-yl-[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]acetyl]amino]-2,2-difluoro-6-methyl-3-oxoheptanoic acid.
What is the SMILES notation for (4S)-4-[[2-[2,3-dihydro-1H-inden-2-yl-[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]acetyl]amino]-2,2-difluoro-6-methyl-3-oxoheptanoic acid?
The canonical SMILES for (4S)-4-[[2-[2,3-dihydro-1H-inden-2-yl-[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]acetyl]amino]-2,2-difluoro-6-methyl-3-oxoheptanoic acid is CC(C)C[C@H](NC(=O)CN(C(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C)C1Cc2ccccc2C1)C(=O)C(F)(F)C(=O)O.
What is the InChIKey of (4S)-4-[[2-[2,3-dihydro-1H-inden-2-yl-[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]acetyl]amino]-2,2-difluoro-6-methyl-3-oxoheptanoic acid?
The InChIKey is WAMNVUQSFYYDFT-BDYUSTAISA-N. The full InChI is InChI=1S/C32H39F2N3O7/c1-19(2)14-25(28(39)32(33,34)30(41)42)35-26(38)17-37(24-15-22-12-8-9-13-23(22)16-24)29(40)27(20(3)4)36-31(43)44-18-21-10-6-5-7-11-21/h5-13,19-20,24-25,27H,14-18H2,1-4H3,(H,35,38)(H,36,43)(H,41,42)/t25-,27-/m0/s1.
What are the key properties of (4S)-4-[[2-[2,3-dihydro-1H-inden-2-yl-[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]acetyl]amino]-2,2-difluoro-6-methyl-3-oxoheptanoic acid?
(4S)-4-[[2-[2,3-dihydro-1H-inden-2-yl-[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]acetyl]amino]-2,2-difluoro-6-methyl-3-oxoheptanoic acid has a molecular weight of 615.67 g/mol, XLogP of 3.75, 14 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[[2-[2,3-dihydro-1H-inden-2-yl-[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]acetyl]amino]-2,2-difluoro-6-methyl-3-oxoheptanoic acid is sourced from PubChem (CID 11758501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).