(3S)-3-[3-diazenyl-2-methyl-4-(methylamino)phenyl]-3-[(3R)-3-[(2R)-2-ethyl-3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepin-4-yl]-2,3-dihydro-1H-inden-5-yl]-2,2-dimethylpropanoic acid

C32H39N5O3 — CID 163684801

IUPAC(3S)-3-[3-diazenyl-2-methyl-4-(methylamino)phenyl]-3-[(3R)-3-[(2R)-2-ethyl-3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepin-4-yl]-2,3-dihydro-1H-inden-5-yl]-2,2-dimethylpropanoic acid
SMILES[H]/N=N/c1c(NC)ccc([C@H](c2ccc3c(c2)[C@H](N2Cc4cnccc4O[C@H](CC)C2)CC3)C(C)(C)C(=O)O)c1C
InChIInChI=1S/C32H39N5O3/c1-6-23-18-37(17-22-16-35-14-13-28(22)40-23)27-12-9-20-7-8-21(15-25(20)27)29(32(3,4)31(38)39)24-10-11-26(34-5)30(36-33)19(24)2/h7-8,10-11,13-16,23,27,29,33-34H,6,9,12,17-18H2,1-5H3,(H,38,39)/b36-33+/t23-,27-,29+/m1/s1
InChIKeyJNXVLVTUGOBMNZ-VFENOPQDSA-N
MW541.70 g/mol
LogP7.00
Rot. Bonds8

About (3S)-3-[3-diazenyl-2-methyl-4-(methylamino)phenyl]-3-[(3R)-3-[(2R)-2-ethyl-3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepin-4-yl]-2,3-dihydro-1H-inden-5-yl]-2,2-dimethylpropanoic acid

(3S)-3-[3-diazenyl-2-methyl-4-(methylamino)phenyl]-3-[(3R)-3-[(2R)-2-ethyl-3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepin-4-yl]-2,3-dihydro-1H-inden-5-yl]-2,2-dimethylpropanoic acid (PubChem CID 163684801) has the molecular formula C32H39N5O3 and a molecular weight of 541.70 g/mol. Its IUPAC name is (3S)-3-[3-diazenyl-2-methyl-4-(methylamino)phenyl]-3-[(3R)-3-[(2R)-2-ethyl-3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepin-4-yl]-2,3-dihydro-1H-inden-5-yl]-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name(3S)-3-[3-diazenyl-2-methyl-4-(methylamino)phenyl]-3-[(3R)-3-[(2R)-2-ethyl-3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepin-4-yl]-2,3-dihydro-1H-inden-5-yl]-2,2-dimethylpropanoic acid
PubChem CID163684801
Molecular FormulaC32H39N5O3
Molecular Weight541.70 g/mol
Exact Mass541.31
IUPAC Name(3S)-3-[3-diazenyl-2-methyl-4-(methylamino)phenyl]-3-[(3R)-3-[(2R)-2-ethyl-3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepin-4-yl]-2,3-dihydro-1H-inden-5-yl]-2,2-dimethylpropanoic acid
SMILES[H]/N=N/c1c(NC)ccc([C@H](c2ccc3c(c2)[C@H](N2Cc4cnccc4O[C@H](CC)C2)CC3)C(C)(C)C(=O)O)c1C
InChIInChI=1S/C32H39N5O3/c1-6-23-18-37(17-22-16-35-14-13-28(22)40-23)27-12-9-20-7-8-21(15-25(20)27)29(32(3,4)31(38)39)24-10-11-26(34-5)30(36-33)19(24)2/h7-8,10-11,13-16,23,27,29,33-34H,6,9,12,17-18H2,1-5H3,(H,38,39)/b36-33+/t23-,27-,29+/m1/s1
InChIKeyJNXVLVTUGOBMNZ-VFENOPQDSA-N
XLogP7.00
TPSA110.90 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.70
LogP ≤ 57.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[3-diazenyl-2-methyl-4-(methylamino)phenyl]-3-[(3R)-3-[(2R)-2-ethyl-3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepin-4-yl]-2,3-dihydro-1H-inden-5-yl]-2,2-dimethylpropanoic acid?
The IUPAC name of (3S)-3-[3-diazenyl-2-methyl-4-(methylamino)phenyl]-3-[(3R)-3-[(2R)-2-ethyl-3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepin-4-yl]-2,3-dihydro-1H-inden-5-yl]-2,2-dimethylpropanoic acid (CID 163684801) is (3S)-3-[3-diazenyl-2-methyl-4-(methylamino)phenyl]-3-[(3R)-3-[(2R)-2-ethyl-3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepin-4-yl]-2,3-dihydro-1H-inden-5-yl]-2,2-dimethylpropanoic acid.
What is the SMILES notation for (3S)-3-[3-diazenyl-2-methyl-4-(methylamino)phenyl]-3-[(3R)-3-[(2R)-2-ethyl-3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepin-4-yl]-2,3-dihydro-1H-inden-5-yl]-2,2-dimethylpropanoic acid?
The canonical SMILES for (3S)-3-[3-diazenyl-2-methyl-4-(methylamino)phenyl]-3-[(3R)-3-[(2R)-2-ethyl-3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepin-4-yl]-2,3-dihydro-1H-inden-5-yl]-2,2-dimethylpropanoic acid is [H]/N=N/c1c(NC)ccc([C@H](c2ccc3c(c2)[C@H](N2Cc4cnccc4O[C@H](CC)C2)CC3)C(C)(C)C(=O)O)c1C.
What is the InChIKey of (3S)-3-[3-diazenyl-2-methyl-4-(methylamino)phenyl]-3-[(3R)-3-[(2R)-2-ethyl-3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepin-4-yl]-2,3-dihydro-1H-inden-5-yl]-2,2-dimethylpropanoic acid?
The InChIKey is JNXVLVTUGOBMNZ-VFENOPQDSA-N. The full InChI is InChI=1S/C32H39N5O3/c1-6-23-18-37(17-22-16-35-14-13-28(22)40-23)27-12-9-20-7-8-21(15-25(20)27)29(32(3,4)31(38)39)24-10-11-26(34-5)30(36-33)19(24)2/h7-8,10-11,13-16,23,27,29,33-34H,6,9,12,17-18H2,1-5H3,(H,38,39)/b36-33+/t23-,27-,29+/m1/s1.
What are the key properties of (3S)-3-[3-diazenyl-2-methyl-4-(methylamino)phenyl]-3-[(3R)-3-[(2R)-2-ethyl-3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepin-4-yl]-2,3-dihydro-1H-inden-5-yl]-2,2-dimethylpropanoic acid?
(3S)-3-[3-diazenyl-2-methyl-4-(methylamino)phenyl]-3-[(3R)-3-[(2R)-2-ethyl-3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepin-4-yl]-2,3-dihydro-1H-inden-5-yl]-2,2-dimethylpropanoic acid has a molecular weight of 541.70 g/mol, XLogP of 7.00, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[3-diazenyl-2-methyl-4-(methylamino)phenyl]-3-[(3R)-3-[(2R)-2-ethyl-3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepin-4-yl]-2,3-dihydro-1H-inden-5-yl]-2,2-dimethylpropanoic acid is sourced from PubChem (CID 163684801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).