3-[3-amino-4-[amino(cyclopropyl)amino]-2-methylphenyl]-2,2-dimethyl-3-[6-methyl-5-[(1-oxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,4'-oxane]-2-yl)methyl]-3-pyridinyl]propanoic acid

C33H42N6O5S — CID 146413379

IUPAC3-[3-amino-4-[amino(cyclopropyl)amino]-2-methylphenyl]-2,2-dimethyl-3-[6-methyl-5-[(1-oxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,4'-oxane]-2-yl)methyl]-3-pyridinyl]propanoic acid
SMILESCc1ncc(C(c2ccc(N(N)C3CC3)c(N)c2C)C(C)(C)C(=O)O)cc1CN1CC2(CCOCC2)Oc2ncccc2S1=O
InChIInChI=1S/C33H42N6O5S/c1-20-25(9-10-26(29(20)34)39(35)24-7-8-24)28(32(3,4)31(40)41)22-16-23(21(2)37-17-22)18-38-19-33(11-14-43-15-12-33)44-30-27(45(38)42)6-5-13-36-30/h5-6,9-10,13,16-17,24,28H,7-8,11-12,14-15,18-19,34-35H2,1-4H3,(H,40,41)
InChIKeyIVVAALJEEDZPOH-UHFFFAOYSA-N
MW634.80 g/mol
LogP4.23
Rot. Bonds8

About 3-[3-amino-4-[amino(cyclopropyl)amino]-2-methylphenyl]-2,2-dimethyl-3-[6-methyl-5-[(1-oxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,4'-oxane]-2-yl)methyl]-3-pyridinyl]propanoic acid

3-[3-amino-4-[amino(cyclopropyl)amino]-2-methylphenyl]-2,2-dimethyl-3-[6-methyl-5-[(1-oxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,4'-oxane]-2-yl)methyl]-3-pyridinyl]propanoic acid (PubChem CID 146413379) has the molecular formula C33H42N6O5S and a molecular weight of 634.80 g/mol. Its IUPAC name is 3-[3-amino-4-[amino(cyclopropyl)amino]-2-methylphenyl]-2,2-dimethyl-3-[6-methyl-5-[(1-oxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,4'-oxane]-2-yl)methyl]-3-pyridinyl]propanoic acid.

Molecular Properties

Compound Name3-[3-amino-4-[amino(cyclopropyl)amino]-2-methylphenyl]-2,2-dimethyl-3-[6-methyl-5-[(1-oxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,4'-oxane]-2-yl)methyl]-3-pyridinyl]propanoic acid
PubChem CID146413379
Molecular FormulaC33H42N6O5S
Molecular Weight634.80 g/mol
Exact Mass634.29
IUPAC Name3-[3-amino-4-[amino(cyclopropyl)amino]-2-methylphenyl]-2,2-dimethyl-3-[6-methyl-5-[(1-oxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,4'-oxane]-2-yl)methyl]-3-pyridinyl]propanoic acid
SMILESCc1ncc(C(c2ccc(N(N)C3CC3)c(N)c2C)C(C)(C)C(=O)O)cc1CN1CC2(CCOCC2)Oc2ncccc2S1=O
InChIInChI=1S/C33H42N6O5S/c1-20-25(9-10-26(29(20)34)39(35)24-7-8-24)28(32(3,4)31(40)41)22-16-23(21(2)37-17-22)18-38-19-33(11-14-43-15-12-33)44-30-27(45(38)42)6-5-13-36-30/h5-6,9-10,13,16-17,24,28H,7-8,11-12,14-15,18-19,34-35H2,1-4H3,(H,40,41)
InChIKeyIVVAALJEEDZPOH-UHFFFAOYSA-N
XLogP4.23
TPSA157.13 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500634.80
LogP ≤ 54.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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'}

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Frequently Asked Questions

What is the IUPAC name of 3-[3-amino-4-[amino(cyclopropyl)amino]-2-methylphenyl]-2,2-dimethyl-3-[6-methyl-5-[(1-oxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,4'-oxane]-2-yl)methyl]-3-pyridinyl]propanoic acid?
The IUPAC name of 3-[3-amino-4-[amino(cyclopropyl)amino]-2-methylphenyl]-2,2-dimethyl-3-[6-methyl-5-[(1-oxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,4'-oxane]-2-yl)methyl]-3-pyridinyl]propanoic acid (CID 146413379) is 3-[3-amino-4-[amino(cyclopropyl)amino]-2-methylphenyl]-2,2-dimethyl-3-[6-methyl-5-[(1-oxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,4'-oxane]-2-yl)methyl]-3-pyridinyl]propanoic acid.
What is the SMILES notation for 3-[3-amino-4-[amino(cyclopropyl)amino]-2-methylphenyl]-2,2-dimethyl-3-[6-methyl-5-[(1-oxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,4'-oxane]-2-yl)methyl]-3-pyridinyl]propanoic acid?
The canonical SMILES for 3-[3-amino-4-[amino(cyclopropyl)amino]-2-methylphenyl]-2,2-dimethyl-3-[6-methyl-5-[(1-oxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,4'-oxane]-2-yl)methyl]-3-pyridinyl]propanoic acid is Cc1ncc(C(c2ccc(N(N)C3CC3)c(N)c2C)C(C)(C)C(=O)O)cc1CN1CC2(CCOCC2)Oc2ncccc2S1=O.
What is the InChIKey of 3-[3-amino-4-[amino(cyclopropyl)amino]-2-methylphenyl]-2,2-dimethyl-3-[6-methyl-5-[(1-oxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,4'-oxane]-2-yl)methyl]-3-pyridinyl]propanoic acid?
The InChIKey is IVVAALJEEDZPOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H42N6O5S/c1-20-25(9-10-26(29(20)34)39(35)24-7-8-24)28(32(3,4)31(40)41)22-16-23(21(2)37-17-22)18-38-19-33(11-14-43-15-12-33)44-30-27(45(38)42)6-5-13-36-30/h5-6,9-10,13,16-17,24,28H,7-8,11-12,14-15,18-19,34-35H2,1-4H3,(H,40,41).
What are the key properties of 3-[3-amino-4-[amino(cyclopropyl)amino]-2-methylphenyl]-2,2-dimethyl-3-[6-methyl-5-[(1-oxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,4'-oxane]-2-yl)methyl]-3-pyridinyl]propanoic acid?
3-[3-amino-4-[amino(cyclopropyl)amino]-2-methylphenyl]-2,2-dimethyl-3-[6-methyl-5-[(1-oxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,4'-oxane]-2-yl)methyl]-3-pyridinyl]propanoic acid has a molecular weight of 634.80 g/mol, XLogP of 4.23, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-amino-4-[amino(cyclopropyl)amino]-2-methylphenyl]-2,2-dimethyl-3-[6-methyl-5-[(1-oxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,4'-oxane]-2-yl)methyl]-3-pyridinyl]propanoic acid is sourced from PubChem (CID 146413379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).