3-bromo-N-[2-[(1R,2R)-1,2-dimethoxy-3-[2-methylpropyl-[(2S)-3-phenyl-2-(prop-2-enoylamino)propanoyl]amino]propyl]phenyl]benzamide

C34H40BrN3O5 — CID 135075001

IUPAC3-bromo-N-[2-[(1R,2R)-1,2-dimethoxy-3-[2-methylpropyl-[(2S)-3-phenyl-2-(prop-2-enoylamino)propanoyl]amino]propyl]phenyl]benzamide
SMILESC=CC(=O)N[C@@H](Cc1ccccc1)C(=O)N(CC(C)C)C[C@@H](OC)[C@H](OC)c1ccccc1NC(=O)c1cccc(Br)c1
InChIInChI=1S/C34H40BrN3O5/c1-6-31(39)36-29(19-24-13-8-7-9-14-24)34(41)38(21-23(2)3)22-30(42-4)32(43-5)27-17-10-11-18-28(27)37-33(40)25-15-12-16-26(35)20-25/h6-18,20,23,29-30,32H,1,19,21-22H2,2-5H3,(H,36,39)(H,37,40)/t29-,30+,32+/m0/s1
InChIKeyCCSMGKBVVWRPHM-XAGDYJCDSA-N
MW650.61 g/mol
LogP5.80
Rot. Bonds15

About 3-bromo-N-[2-[(1R,2R)-1,2-dimethoxy-3-[2-methylpropyl-[(2S)-3-phenyl-2-(prop-2-enoylamino)propanoyl]amino]propyl]phenyl]benzamide

3-bromo-N-[2-[(1R,2R)-1,2-dimethoxy-3-[2-methylpropyl-[(2S)-3-phenyl-2-(prop-2-enoylamino)propanoyl]amino]propyl]phenyl]benzamide (PubChem CID 135075001) has the molecular formula C34H40BrN3O5 and a molecular weight of 650.61 g/mol. Its IUPAC name is 3-bromo-N-[2-[(1R,2R)-1,2-dimethoxy-3-[2-methylpropyl-[(2S)-3-phenyl-2-(prop-2-enoylamino)propanoyl]amino]propyl]phenyl]benzamide.

Molecular Properties

Compound Name3-bromo-N-[2-[(1R,2R)-1,2-dimethoxy-3-[2-methylpropyl-[(2S)-3-phenyl-2-(prop-2-enoylamino)propanoyl]amino]propyl]phenyl]benzamide
PubChem CID135075001
Molecular FormulaC34H40BrN3O5
Molecular Weight650.61 g/mol
Exact Mass649.22
IUPAC Name3-bromo-N-[2-[(1R,2R)-1,2-dimethoxy-3-[2-methylpropyl-[(2S)-3-phenyl-2-(prop-2-enoylamino)propanoyl]amino]propyl]phenyl]benzamide
SMILESC=CC(=O)N[C@@H](Cc1ccccc1)C(=O)N(CC(C)C)C[C@@H](OC)[C@H](OC)c1ccccc1NC(=O)c1cccc(Br)c1
InChIInChI=1S/C34H40BrN3O5/c1-6-31(39)36-29(19-24-13-8-7-9-14-24)34(41)38(21-23(2)3)22-30(42-4)32(43-5)27-17-10-11-18-28(27)37-33(40)25-15-12-16-26(35)20-25/h6-18,20,23,29-30,32H,1,19,21-22H2,2-5H3,(H,36,39)(H,37,40)/t29-,30+,32+/m0/s1
InChIKeyCCSMGKBVVWRPHM-XAGDYJCDSA-N
XLogP5.80
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.61
LogP ≤ 55.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[2-[(1R,2R)-1,2-dimethoxy-3-[2-methylpropyl-[(2S)-3-phenyl-2-(prop-2-enoylamino)propanoyl]amino]propyl]phenyl]benzamide?
The IUPAC name of 3-bromo-N-[2-[(1R,2R)-1,2-dimethoxy-3-[2-methylpropyl-[(2S)-3-phenyl-2-(prop-2-enoylamino)propanoyl]amino]propyl]phenyl]benzamide (CID 135075001) is 3-bromo-N-[2-[(1R,2R)-1,2-dimethoxy-3-[2-methylpropyl-[(2S)-3-phenyl-2-(prop-2-enoylamino)propanoyl]amino]propyl]phenyl]benzamide.
What is the SMILES notation for 3-bromo-N-[2-[(1R,2R)-1,2-dimethoxy-3-[2-methylpropyl-[(2S)-3-phenyl-2-(prop-2-enoylamino)propanoyl]amino]propyl]phenyl]benzamide?
The canonical SMILES for 3-bromo-N-[2-[(1R,2R)-1,2-dimethoxy-3-[2-methylpropyl-[(2S)-3-phenyl-2-(prop-2-enoylamino)propanoyl]amino]propyl]phenyl]benzamide is C=CC(=O)N[C@@H](Cc1ccccc1)C(=O)N(CC(C)C)C[C@@H](OC)[C@H](OC)c1ccccc1NC(=O)c1cccc(Br)c1.
What is the InChIKey of 3-bromo-N-[2-[(1R,2R)-1,2-dimethoxy-3-[2-methylpropyl-[(2S)-3-phenyl-2-(prop-2-enoylamino)propanoyl]amino]propyl]phenyl]benzamide?
The InChIKey is CCSMGKBVVWRPHM-XAGDYJCDSA-N. The full InChI is InChI=1S/C34H40BrN3O5/c1-6-31(39)36-29(19-24-13-8-7-9-14-24)34(41)38(21-23(2)3)22-30(42-4)32(43-5)27-17-10-11-18-28(27)37-33(40)25-15-12-16-26(35)20-25/h6-18,20,23,29-30,32H,1,19,21-22H2,2-5H3,(H,36,39)(H,37,40)/t29-,30+,32+/m0/s1.
What are the key properties of 3-bromo-N-[2-[(1R,2R)-1,2-dimethoxy-3-[2-methylpropyl-[(2S)-3-phenyl-2-(prop-2-enoylamino)propanoyl]amino]propyl]phenyl]benzamide?
3-bromo-N-[2-[(1R,2R)-1,2-dimethoxy-3-[2-methylpropyl-[(2S)-3-phenyl-2-(prop-2-enoylamino)propanoyl]amino]propyl]phenyl]benzamide has a molecular weight of 650.61 g/mol, XLogP of 5.80, 15 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[2-[(1R,2R)-1,2-dimethoxy-3-[2-methylpropyl-[(2S)-3-phenyl-2-(prop-2-enoylamino)propanoyl]amino]propyl]phenyl]benzamide is sourced from PubChem (CID 135075001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).