(3R)-3-[3-amino-4-[amino(methyl)amino]-2-methylphenyl]-3-[4-methyl-3-[(7-oxo-2-propan-2-yl-2,3,5,6-tetrahydropyrido[2,3-f][1,4]oxazepin-4-yl)methyl]phenyl]propanoic acid

C30H39N5O4 — CID 154680510

IUPAC(3R)-3-[3-amino-4-[amino(methyl)amino]-2-methylphenyl]-3-[4-methyl-3-[(7-oxo-2-propan-2-yl-2,3,5,6-tetrahydropyrido[2,3-f][1,4]oxazepin-4-yl)methyl]phenyl]propanoic acid
SMILESCc1ccc([C@@H](CC(=O)O)c2ccc(N(C)N)c(N)c2C)cc1CN1Cc2[nH]c(=O)ccc2OC(C(C)C)C1
InChIInChI=1S/C30H39N5O4/c1-17(2)27-16-35(15-24-26(39-27)10-11-28(36)33-24)14-21-12-20(7-6-18(21)3)23(13-29(37)38)22-8-9-25(34(5)32)30(31)19(22)4/h6-12,17,23,27H,13-16,31-32H2,1-5H3,(H,33,36)(H,37,38)/t23-,27?/m1/s1
InChIKeyHMWFGISPWDBIPC-BRIWLPCBSA-N
MW533.67 g/mol
LogP3.91
Rot. Bonds8

About (3R)-3-[3-amino-4-[amino(methyl)amino]-2-methylphenyl]-3-[4-methyl-3-[(7-oxo-2-propan-2-yl-2,3,5,6-tetrahydropyrido[2,3-f][1,4]oxazepin-4-yl)methyl]phenyl]propanoic acid

(3R)-3-[3-amino-4-[amino(methyl)amino]-2-methylphenyl]-3-[4-methyl-3-[(7-oxo-2-propan-2-yl-2,3,5,6-tetrahydropyrido[2,3-f][1,4]oxazepin-4-yl)methyl]phenyl]propanoic acid (PubChem CID 154680510) has the molecular formula C30H39N5O4 and a molecular weight of 533.67 g/mol. Its IUPAC name is (3R)-3-[3-amino-4-[amino(methyl)amino]-2-methylphenyl]-3-[4-methyl-3-[(7-oxo-2-propan-2-yl-2,3,5,6-tetrahydropyrido[2,3-f][1,4]oxazepin-4-yl)methyl]phenyl]propanoic acid.

Molecular Properties

Compound Name(3R)-3-[3-amino-4-[amino(methyl)amino]-2-methylphenyl]-3-[4-methyl-3-[(7-oxo-2-propan-2-yl-2,3,5,6-tetrahydropyrido[2,3-f][1,4]oxazepin-4-yl)methyl]phenyl]propanoic acid
PubChem CID154680510
Molecular FormulaC30H39N5O4
Molecular Weight533.67 g/mol
Exact Mass533.30
IUPAC Name(3R)-3-[3-amino-4-[amino(methyl)amino]-2-methylphenyl]-3-[4-methyl-3-[(7-oxo-2-propan-2-yl-2,3,5,6-tetrahydropyrido[2,3-f][1,4]oxazepin-4-yl)methyl]phenyl]propanoic acid
SMILESCc1ccc([C@@H](CC(=O)O)c2ccc(N(C)N)c(N)c2C)cc1CN1Cc2[nH]c(=O)ccc2OC(C(C)C)C1
InChIInChI=1S/C30H39N5O4/c1-17(2)27-16-35(15-24-26(39-27)10-11-28(36)33-24)14-21-12-20(7-6-18(21)3)23(13-29(37)38)22-8-9-25(34(5)32)30(31)19(22)4/h6-12,17,23,27H,13-16,31-32H2,1-5H3,(H,33,36)(H,37,38)/t23-,27?/m1/s1
InChIKeyHMWFGISPWDBIPC-BRIWLPCBSA-N
XLogP3.91
TPSA137.91 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.67
LogP ≤ 53.91
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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 (3R)-3-[3-amino-4-[amino(methyl)amino]-2-methylphenyl]-3-[4-methyl-3-[(7-oxo-2-propan-2-yl-2,3,5,6-tetrahydropyrido[2,3-f][1,4]oxazepin-4-yl)methyl]phenyl]propanoic acid?
The IUPAC name of (3R)-3-[3-amino-4-[amino(methyl)amino]-2-methylphenyl]-3-[4-methyl-3-[(7-oxo-2-propan-2-yl-2,3,5,6-tetrahydropyrido[2,3-f][1,4]oxazepin-4-yl)methyl]phenyl]propanoic acid (CID 154680510) is (3R)-3-[3-amino-4-[amino(methyl)amino]-2-methylphenyl]-3-[4-methyl-3-[(7-oxo-2-propan-2-yl-2,3,5,6-tetrahydropyrido[2,3-f][1,4]oxazepin-4-yl)methyl]phenyl]propanoic acid.
What is the SMILES notation for (3R)-3-[3-amino-4-[amino(methyl)amino]-2-methylphenyl]-3-[4-methyl-3-[(7-oxo-2-propan-2-yl-2,3,5,6-tetrahydropyrido[2,3-f][1,4]oxazepin-4-yl)methyl]phenyl]propanoic acid?
The canonical SMILES for (3R)-3-[3-amino-4-[amino(methyl)amino]-2-methylphenyl]-3-[4-methyl-3-[(7-oxo-2-propan-2-yl-2,3,5,6-tetrahydropyrido[2,3-f][1,4]oxazepin-4-yl)methyl]phenyl]propanoic acid is Cc1ccc([C@@H](CC(=O)O)c2ccc(N(C)N)c(N)c2C)cc1CN1Cc2[nH]c(=O)ccc2OC(C(C)C)C1.
What is the InChIKey of (3R)-3-[3-amino-4-[amino(methyl)amino]-2-methylphenyl]-3-[4-methyl-3-[(7-oxo-2-propan-2-yl-2,3,5,6-tetrahydropyrido[2,3-f][1,4]oxazepin-4-yl)methyl]phenyl]propanoic acid?
The InChIKey is HMWFGISPWDBIPC-BRIWLPCBSA-N. The full InChI is InChI=1S/C30H39N5O4/c1-17(2)27-16-35(15-24-26(39-27)10-11-28(36)33-24)14-21-12-20(7-6-18(21)3)23(13-29(37)38)22-8-9-25(34(5)32)30(31)19(22)4/h6-12,17,23,27H,13-16,31-32H2,1-5H3,(H,33,36)(H,37,38)/t23-,27?/m1/s1.
What are the key properties of (3R)-3-[3-amino-4-[amino(methyl)amino]-2-methylphenyl]-3-[4-methyl-3-[(7-oxo-2-propan-2-yl-2,3,5,6-tetrahydropyrido[2,3-f][1,4]oxazepin-4-yl)methyl]phenyl]propanoic acid?
(3R)-3-[3-amino-4-[amino(methyl)amino]-2-methylphenyl]-3-[4-methyl-3-[(7-oxo-2-propan-2-yl-2,3,5,6-tetrahydropyrido[2,3-f][1,4]oxazepin-4-yl)methyl]phenyl]propanoic acid has a molecular weight of 533.67 g/mol, XLogP of 3.91, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[3-amino-4-[amino(methyl)amino]-2-methylphenyl]-3-[4-methyl-3-[(7-oxo-2-propan-2-yl-2,3,5,6-tetrahydropyrido[2,3-f][1,4]oxazepin-4-yl)methyl]phenyl]propanoic acid is sourced from PubChem (CID 154680510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).