N-[(2R)-4,4-dihydroxybutan-2-yl]-7-ethyl-1-[2-(naphthalene-1-carbonylamino)propanoyl]-2,3-dihydroindole-2-carboxamide

C29H33N3O5 — CID 142168065

IUPACN-[(2R)-4,4-dihydroxybutan-2-yl]-7-ethyl-1-[2-(naphthalene-1-carbonylamino)propanoyl]-2,3-dihydroindole-2-carboxamide
SMILESCCc1cccc2c1N(C(=O)C(C)NC(=O)c1cccc3ccccc13)C(C(=O)N[C@H](C)CC(O)O)C2
InChIInChI=1S/C29H33N3O5/c1-4-19-10-7-12-21-16-24(28(36)30-17(2)15-25(33)34)32(26(19)21)29(37)18(3)31-27(35)23-14-8-11-20-9-5-6-13-22(20)23/h5-14,17-18,24-25,33-34H,4,15-16H2,1-3H3,(H,30,36)(H,31,35)/t17-,18?,24?/m1/s1
InChIKeyCMTVKNSUKGSFGQ-MDPMHESRSA-N
MW503.60 g/mol
LogP2.68
Rot. Bonds8

About N-[(2R)-4,4-dihydroxybutan-2-yl]-7-ethyl-1-[2-(naphthalene-1-carbonylamino)propanoyl]-2,3-dihydroindole-2-carboxamide

N-[(2R)-4,4-dihydroxybutan-2-yl]-7-ethyl-1-[2-(naphthalene-1-carbonylamino)propanoyl]-2,3-dihydroindole-2-carboxamide (PubChem CID 142168065) has the molecular formula C29H33N3O5 and a molecular weight of 503.60 g/mol. Its IUPAC name is N-[(2R)-4,4-dihydroxybutan-2-yl]-7-ethyl-1-[2-(naphthalene-1-carbonylamino)propanoyl]-2,3-dihydroindole-2-carboxamide.

Molecular Properties

Compound NameN-[(2R)-4,4-dihydroxybutan-2-yl]-7-ethyl-1-[2-(naphthalene-1-carbonylamino)propanoyl]-2,3-dihydroindole-2-carboxamide
PubChem CID142168065
Molecular FormulaC29H33N3O5
Molecular Weight503.60 g/mol
Exact Mass503.24
IUPAC NameN-[(2R)-4,4-dihydroxybutan-2-yl]-7-ethyl-1-[2-(naphthalene-1-carbonylamino)propanoyl]-2,3-dihydroindole-2-carboxamide
SMILESCCc1cccc2c1N(C(=O)C(C)NC(=O)c1cccc3ccccc13)C(C(=O)N[C@H](C)CC(O)O)C2
InChIInChI=1S/C29H33N3O5/c1-4-19-10-7-12-21-16-24(28(36)30-17(2)15-25(33)34)32(26(19)21)29(37)18(3)31-27(35)23-14-8-11-20-9-5-6-13-22(20)23/h5-14,17-18,24-25,33-34H,4,15-16H2,1-3H3,(H,30,36)(H,31,35)/t17-,18?,24?/m1/s1
InChIKeyCMTVKNSUKGSFGQ-MDPMHESRSA-N
XLogP2.68
TPSA118.97 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.60
LogP ≤ 52.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

(4E)-3-[[1-[(2S)-2-acetamidopropanoyl]-7-ethyl-2,3-dihydroindole-2-carbonyl]amino]-4-(carbamoylhydrazinylidene)butanoic acid
CID 142168060
(2S)-2-(naphthalene-1-carbonylamino)propanoic acid
CID 11637328
N-[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl]naphthalene-1-carboxamide
CID 95160649
(3S)-3-[[1-[(2S)-2-(naphthalene-1-carbonylamino)propanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid
CID 89001866
ethane;4-hydroxy-3-[[7-methyl-1-[2-(phenylmethoxycarbonylamino)propanoyl]-2,3-dihydroindole-2-carbonyl]amino]butanoic acid
CID 142168054
N-(1-naphthalen-1-ylethyl)naphthalene-1-carboxamide
CID 593320
N-(5-bromopentan-2-yl)naphthalene-1-carboxamide
CID 113276035
2-[[2-(naphthalene-1-carbonylamino)-3-naphthalen-1-ylpropanoyl]amino]propanoic acid
CID 77473542
N-(1-aminopentan-2-yl)naphthalene-1-carboxamide
CID 65191426
ethyl 2-[(2-methyl-3,4-dihydro-1H-isoquinoline-3-carbonyl)amino]propanoate
CID 110226024
N-(1-amino-4,4-dimethylpentan-3-yl)naphthalene-1-carboxamide
CID 106357235
N-[2-(butan-2-ylcarbamoyl)phenyl]-1-(naphthalen-1-ylmethyl)piperidine-4-carboxamide
CID 43923580

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-4,4-dihydroxybutan-2-yl]-7-ethyl-1-[2-(naphthalene-1-carbonylamino)propanoyl]-2,3-dihydroindole-2-carboxamide?
The IUPAC name of N-[(2R)-4,4-dihydroxybutan-2-yl]-7-ethyl-1-[2-(naphthalene-1-carbonylamino)propanoyl]-2,3-dihydroindole-2-carboxamide (CID 142168065) is N-[(2R)-4,4-dihydroxybutan-2-yl]-7-ethyl-1-[2-(naphthalene-1-carbonylamino)propanoyl]-2,3-dihydroindole-2-carboxamide.
What is the SMILES notation for N-[(2R)-4,4-dihydroxybutan-2-yl]-7-ethyl-1-[2-(naphthalene-1-carbonylamino)propanoyl]-2,3-dihydroindole-2-carboxamide?
The canonical SMILES for N-[(2R)-4,4-dihydroxybutan-2-yl]-7-ethyl-1-[2-(naphthalene-1-carbonylamino)propanoyl]-2,3-dihydroindole-2-carboxamide is CCc1cccc2c1N(C(=O)C(C)NC(=O)c1cccc3ccccc13)C(C(=O)N[C@H](C)CC(O)O)C2.
What is the InChIKey of N-[(2R)-4,4-dihydroxybutan-2-yl]-7-ethyl-1-[2-(naphthalene-1-carbonylamino)propanoyl]-2,3-dihydroindole-2-carboxamide?
The InChIKey is CMTVKNSUKGSFGQ-MDPMHESRSA-N. The full InChI is InChI=1S/C29H33N3O5/c1-4-19-10-7-12-21-16-24(28(36)30-17(2)15-25(33)34)32(26(19)21)29(37)18(3)31-27(35)23-14-8-11-20-9-5-6-13-22(20)23/h5-14,17-18,24-25,33-34H,4,15-16H2,1-3H3,(H,30,36)(H,31,35)/t17-,18?,24?/m1/s1.
What are the key properties of N-[(2R)-4,4-dihydroxybutan-2-yl]-7-ethyl-1-[2-(naphthalene-1-carbonylamino)propanoyl]-2,3-dihydroindole-2-carboxamide?
N-[(2R)-4,4-dihydroxybutan-2-yl]-7-ethyl-1-[2-(naphthalene-1-carbonylamino)propanoyl]-2,3-dihydroindole-2-carboxamide has a molecular weight of 503.60 g/mol, XLogP of 2.68, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-4,4-dihydroxybutan-2-yl]-7-ethyl-1-[2-(naphthalene-1-carbonylamino)propanoyl]-2,3-dihydroindole-2-carboxamide is sourced from PubChem (CID 142168065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).