2-[(3R)-2-[(2S)-3-methyl-2-[[(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydroindole-2-carbonyl]amino]butanoyl]-3,4-dihydro-1H-isoquinolin-3-yl]acetic acid

C30H37N3O6 — CID 54033978

IUPAC2-[(3R)-2-[(2S)-3-methyl-2-[[(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydroindole-2-carbonyl]amino]butanoyl]-3,4-dihydro-1H-isoquinolin-3-yl]acetic acid
SMILESCC(C)[C@H](NC(=O)[C@H]1Cc2ccccc2N1C(=O)OC(C)(C)C)C(=O)N1Cc2ccccc2C[C@@H]1CC(=O)O
InChIInChI=1S/C30H37N3O6/c1-18(2)26(28(37)32-17-21-12-7-6-10-19(21)14-22(32)16-25(34)35)31-27(36)24-15-20-11-8-9-13-23(20)33(24)29(38)39-30(3,4)5/h6-13,18,22,24,26H,14-17H2,1-5H3,(H,31,36)(H,34,35)/t22-,24-,26+/m1/s1
InChIKeyLHPOSKDFBKQSQO-NOOIUNMQSA-N
MW535.64 g/mol
LogP3.92
Rot. Bonds6

About 2-[(3R)-2-[(2S)-3-methyl-2-[[(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydroindole-2-carbonyl]amino]butanoyl]-3,4-dihydro-1H-isoquinolin-3-yl]acetic acid

2-[(3R)-2-[(2S)-3-methyl-2-[[(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydroindole-2-carbonyl]amino]butanoyl]-3,4-dihydro-1H-isoquinolin-3-yl]acetic acid (PubChem CID 54033978) has the molecular formula C30H37N3O6 and a molecular weight of 535.64 g/mol. Its IUPAC name is 2-[(3R)-2-[(2S)-3-methyl-2-[[(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydroindole-2-carbonyl]amino]butanoyl]-3,4-dihydro-1H-isoquinolin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[(3R)-2-[(2S)-3-methyl-2-[[(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydroindole-2-carbonyl]amino]butanoyl]-3,4-dihydro-1H-isoquinolin-3-yl]acetic acid
PubChem CID54033978
Molecular FormulaC30H37N3O6
Molecular Weight535.64 g/mol
Exact Mass535.27
IUPAC Name2-[(3R)-2-[(2S)-3-methyl-2-[[(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydroindole-2-carbonyl]amino]butanoyl]-3,4-dihydro-1H-isoquinolin-3-yl]acetic acid
SMILESCC(C)[C@H](NC(=O)[C@H]1Cc2ccccc2N1C(=O)OC(C)(C)C)C(=O)N1Cc2ccccc2C[C@@H]1CC(=O)O
InChIInChI=1S/C30H37N3O6/c1-18(2)26(28(37)32-17-21-12-7-6-10-19(21)14-22(32)16-25(34)35)31-27(36)24-15-20-11-8-9-13-23(20)33(24)29(38)39-30(3,4)5/h6-13,18,22,24,26H,14-17H2,1-5H3,(H,31,36)(H,34,35)/t22-,24-,26+/m1/s1
InChIKeyLHPOSKDFBKQSQO-NOOIUNMQSA-N
XLogP3.92
TPSA116.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.64
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-2-[(2S)-3-methyl-2-[[(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydroindole-2-carbonyl]amino]butanoyl]-3,4-dihydro-1H-isoquinolin-3-yl]acetic acid?
The IUPAC name of 2-[(3R)-2-[(2S)-3-methyl-2-[[(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydroindole-2-carbonyl]amino]butanoyl]-3,4-dihydro-1H-isoquinolin-3-yl]acetic acid (CID 54033978) is 2-[(3R)-2-[(2S)-3-methyl-2-[[(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydroindole-2-carbonyl]amino]butanoyl]-3,4-dihydro-1H-isoquinolin-3-yl]acetic acid.
What is the SMILES notation for 2-[(3R)-2-[(2S)-3-methyl-2-[[(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydroindole-2-carbonyl]amino]butanoyl]-3,4-dihydro-1H-isoquinolin-3-yl]acetic acid?
The canonical SMILES for 2-[(3R)-2-[(2S)-3-methyl-2-[[(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydroindole-2-carbonyl]amino]butanoyl]-3,4-dihydro-1H-isoquinolin-3-yl]acetic acid is CC(C)[C@H](NC(=O)[C@H]1Cc2ccccc2N1C(=O)OC(C)(C)C)C(=O)N1Cc2ccccc2C[C@@H]1CC(=O)O.
What is the InChIKey of 2-[(3R)-2-[(2S)-3-methyl-2-[[(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydroindole-2-carbonyl]amino]butanoyl]-3,4-dihydro-1H-isoquinolin-3-yl]acetic acid?
The InChIKey is LHPOSKDFBKQSQO-NOOIUNMQSA-N. The full InChI is InChI=1S/C30H37N3O6/c1-18(2)26(28(37)32-17-21-12-7-6-10-19(21)14-22(32)16-25(34)35)31-27(36)24-15-20-11-8-9-13-23(20)33(24)29(38)39-30(3,4)5/h6-13,18,22,24,26H,14-17H2,1-5H3,(H,31,36)(H,34,35)/t22-,24-,26+/m1/s1.
What are the key properties of 2-[(3R)-2-[(2S)-3-methyl-2-[[(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydroindole-2-carbonyl]amino]butanoyl]-3,4-dihydro-1H-isoquinolin-3-yl]acetic acid?
2-[(3R)-2-[(2S)-3-methyl-2-[[(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydroindole-2-carbonyl]amino]butanoyl]-3,4-dihydro-1H-isoquinolin-3-yl]acetic acid has a molecular weight of 535.64 g/mol, XLogP of 3.92, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R)-2-[(2S)-3-methyl-2-[[(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydroindole-2-carbonyl]amino]butanoyl]-3,4-dihydro-1H-isoquinolin-3-yl]acetic acid is sourced from PubChem (CID 54033978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).