(3R)-3-[3-amino-4-[amino(methyl)amino]-2-methylphenyl]-2,2-dimethyl-3-[3-(4,6,6-trimethyl-3-oxo-1,4-diazepan-1-yl)-2,3-dihydro-1H-inden-5-yl]propanoic acid

C30H43N5O3 — CID 155348771

IUPAC(3R)-3-[3-amino-4-[amino(methyl)amino]-2-methylphenyl]-2,2-dimethyl-3-[3-(4,6,6-trimethyl-3-oxo-1,4-diazepan-1-yl)-2,3-dihydro-1H-inden-5-yl]propanoic acid
SMILESCc1c([C@@H](c2ccc3c(c2)C(N2CC(=O)N(C)CC(C)(C)C2)CC3)C(C)(C)C(=O)O)ccc(N(C)N)c1N
InChIInChI=1S/C30H43N5O3/c1-18-21(11-13-24(27(18)31)34(7)32)26(30(4,5)28(37)38)20-9-8-19-10-12-23(22(19)14-20)35-15-25(36)33(6)16-29(2,3)17-35/h8-9,11,13-14,23,26H,10,12,15-17,31-32H2,1-7H3,(H,37,38)/t23?,26-/m1/s1
InChIKeyQXDNDCWSVLILFT-ANWICMFUSA-N
MW521.71 g/mol
LogP3.92
Rot. Bonds6

About (3R)-3-[3-amino-4-[amino(methyl)amino]-2-methylphenyl]-2,2-dimethyl-3-[3-(4,6,6-trimethyl-3-oxo-1,4-diazepan-1-yl)-2,3-dihydro-1H-inden-5-yl]propanoic acid

(3R)-3-[3-amino-4-[amino(methyl)amino]-2-methylphenyl]-2,2-dimethyl-3-[3-(4,6,6-trimethyl-3-oxo-1,4-diazepan-1-yl)-2,3-dihydro-1H-inden-5-yl]propanoic acid (PubChem CID 155348771) has the molecular formula C30H43N5O3 and a molecular weight of 521.71 g/mol. Its IUPAC name is (3R)-3-[3-amino-4-[amino(methyl)amino]-2-methylphenyl]-2,2-dimethyl-3-[3-(4,6,6-trimethyl-3-oxo-1,4-diazepan-1-yl)-2,3-dihydro-1H-inden-5-yl]propanoic acid.

Molecular Properties

Compound Name(3R)-3-[3-amino-4-[amino(methyl)amino]-2-methylphenyl]-2,2-dimethyl-3-[3-(4,6,6-trimethyl-3-oxo-1,4-diazepan-1-yl)-2,3-dihydro-1H-inden-5-yl]propanoic acid
PubChem CID155348771
Molecular FormulaC30H43N5O3
Molecular Weight521.71 g/mol
Exact Mass521.34
IUPAC Name(3R)-3-[3-amino-4-[amino(methyl)amino]-2-methylphenyl]-2,2-dimethyl-3-[3-(4,6,6-trimethyl-3-oxo-1,4-diazepan-1-yl)-2,3-dihydro-1H-inden-5-yl]propanoic acid
SMILESCc1c([C@@H](c2ccc3c(c2)C(N2CC(=O)N(C)CC(C)(C)C2)CC3)C(C)(C)C(=O)O)ccc(N(C)N)c1N
InChIInChI=1S/C30H43N5O3/c1-18-21(11-13-24(27(18)31)34(7)32)26(30(4,5)28(37)38)20-9-8-19-10-12-23(22(19)14-20)35-15-25(36)33(6)16-29(2,3)17-35/h8-9,11,13-14,23,26H,10,12,15-17,31-32H2,1-7H3,(H,37,38)/t23?,26-/m1/s1
InChIKeyQXDNDCWSVLILFT-ANWICMFUSA-N
XLogP3.92
TPSA116.13 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.71
LogP ≤ 53.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (3R)-3-[3-amino-4-[amino(methyl)amino]-2-methylphenyl]-2,2-dimethyl-3-[3-(4,6,6-trimethyl-3-oxo-1,4-diazepan-1-yl)-2,3-dihydro-1H-inden-5-yl]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-[3-amino-4-[amino(methyl)amino]-2-methylphenyl]-2,2-dimethyl-3-[3-(4,6,6-trimethyl-3-oxo-1,4-diazepan-1-yl)-2,3-dihydro-1H-inden-5-yl]propanoic acid?
The IUPAC name of (3R)-3-[3-amino-4-[amino(methyl)amino]-2-methylphenyl]-2,2-dimethyl-3-[3-(4,6,6-trimethyl-3-oxo-1,4-diazepan-1-yl)-2,3-dihydro-1H-inden-5-yl]propanoic acid (CID 155348771) is (3R)-3-[3-amino-4-[amino(methyl)amino]-2-methylphenyl]-2,2-dimethyl-3-[3-(4,6,6-trimethyl-3-oxo-1,4-diazepan-1-yl)-2,3-dihydro-1H-inden-5-yl]propanoic acid.
What is the SMILES notation for (3R)-3-[3-amino-4-[amino(methyl)amino]-2-methylphenyl]-2,2-dimethyl-3-[3-(4,6,6-trimethyl-3-oxo-1,4-diazepan-1-yl)-2,3-dihydro-1H-inden-5-yl]propanoic acid?
The canonical SMILES for (3R)-3-[3-amino-4-[amino(methyl)amino]-2-methylphenyl]-2,2-dimethyl-3-[3-(4,6,6-trimethyl-3-oxo-1,4-diazepan-1-yl)-2,3-dihydro-1H-inden-5-yl]propanoic acid is Cc1c([C@@H](c2ccc3c(c2)C(N2CC(=O)N(C)CC(C)(C)C2)CC3)C(C)(C)C(=O)O)ccc(N(C)N)c1N.
What is the InChIKey of (3R)-3-[3-amino-4-[amino(methyl)amino]-2-methylphenyl]-2,2-dimethyl-3-[3-(4,6,6-trimethyl-3-oxo-1,4-diazepan-1-yl)-2,3-dihydro-1H-inden-5-yl]propanoic acid?
The InChIKey is QXDNDCWSVLILFT-ANWICMFUSA-N. The full InChI is InChI=1S/C30H43N5O3/c1-18-21(11-13-24(27(18)31)34(7)32)26(30(4,5)28(37)38)20-9-8-19-10-12-23(22(19)14-20)35-15-25(36)33(6)16-29(2,3)17-35/h8-9,11,13-14,23,26H,10,12,15-17,31-32H2,1-7H3,(H,37,38)/t23?,26-/m1/s1.
What are the key properties of (3R)-3-[3-amino-4-[amino(methyl)amino]-2-methylphenyl]-2,2-dimethyl-3-[3-(4,6,6-trimethyl-3-oxo-1,4-diazepan-1-yl)-2,3-dihydro-1H-inden-5-yl]propanoic acid?
(3R)-3-[3-amino-4-[amino(methyl)amino]-2-methylphenyl]-2,2-dimethyl-3-[3-(4,6,6-trimethyl-3-oxo-1,4-diazepan-1-yl)-2,3-dihydro-1H-inden-5-yl]propanoic acid has a molecular weight of 521.71 g/mol, XLogP of 3.92, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[3-amino-4-[amino(methyl)amino]-2-methylphenyl]-2,2-dimethyl-3-[3-(4,6,6-trimethyl-3-oxo-1,4-diazepan-1-yl)-2,3-dihydro-1H-inden-5-yl]propanoic acid is sourced from PubChem (CID 155348771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).