2-bromo-N-[(Z)-3-[6-[[(Z)-2-[(2-bromobenzoyl)amino]-3-(4-propan-2-yloxyphenyl)prop-2-enoyl]amino]hexylamino]-3-oxo-1-(4-propan-2-yloxyphenyl)prop-1-en-2-yl]benzamide

C44H48Br2N4O6 — CID 45068608

IUPAC2-bromo-N-[(Z)-3-[6-[[(Z)-2-[(2-bromobenzoyl)amino]-3-(4-propan-2-yloxyphenyl)prop-2-enoyl]amino]hexylamino]-3-oxo-1-(4-propan-2-yloxyphenyl)prop-1-en-2-yl]benzamide
SMILESCC(C)Oc1ccc(/C=C(\NC(=O)c2ccccc2Br)C(=O)NCCCCCCNC(=O)/C(=C/c2ccc(OC(C)C)cc2)NC(=O)c2ccccc2Br)cc1
InChIInChI=1S/C44H48Br2N4O6/c1-29(2)55-33-21-17-31(18-22-33)27-39(49-41(51)35-13-7-9-15-37(35)45)43(53)47-25-11-5-6-12-26-48-44(54)40(50-42(52)36-14-8-10-16-38(36)46)28-32-19-23-34(24-20-32)56-30(3)4/h7-10,13-24,27-30H,5-6,11-12,25-26H2,1-4H3,(H,47,53)(H,48,54)(H,49,51)(H,50,52)/b39-27-,40-28-
InChIKeyRAGKGMUKEMNXKE-VUBYRZNDSA-N
MW888.70 g/mol
LogP8.82
Rot. Bonds19

About 2-bromo-N-[(Z)-3-[6-[[(Z)-2-[(2-bromobenzoyl)amino]-3-(4-propan-2-yloxyphenyl)prop-2-enoyl]amino]hexylamino]-3-oxo-1-(4-propan-2-yloxyphenyl)prop-1-en-2-yl]benzamide

2-bromo-N-[(Z)-3-[6-[[(Z)-2-[(2-bromobenzoyl)amino]-3-(4-propan-2-yloxyphenyl)prop-2-enoyl]amino]hexylamino]-3-oxo-1-(4-propan-2-yloxyphenyl)prop-1-en-2-yl]benzamide (PubChem CID 45068608) has the molecular formula C44H48Br2N4O6 and a molecular weight of 888.70 g/mol. Its IUPAC name is 2-bromo-N-[(Z)-3-[6-[[(Z)-2-[(2-bromobenzoyl)amino]-3-(4-propan-2-yloxyphenyl)prop-2-enoyl]amino]hexylamino]-3-oxo-1-(4-propan-2-yloxyphenyl)prop-1-en-2-yl]benzamide.

Molecular Properties

Compound Name2-bromo-N-[(Z)-3-[6-[[(Z)-2-[(2-bromobenzoyl)amino]-3-(4-propan-2-yloxyphenyl)prop-2-enoyl]amino]hexylamino]-3-oxo-1-(4-propan-2-yloxyphenyl)prop-1-en-2-yl]benzamide
PubChem CID45068608
Molecular FormulaC44H48Br2N4O6
Molecular Weight888.70 g/mol
Exact Mass886.19
IUPAC Name2-bromo-N-[(Z)-3-[6-[[(Z)-2-[(2-bromobenzoyl)amino]-3-(4-propan-2-yloxyphenyl)prop-2-enoyl]amino]hexylamino]-3-oxo-1-(4-propan-2-yloxyphenyl)prop-1-en-2-yl]benzamide
SMILESCC(C)Oc1ccc(/C=C(\NC(=O)c2ccccc2Br)C(=O)NCCCCCCNC(=O)/C(=C/c2ccc(OC(C)C)cc2)NC(=O)c2ccccc2Br)cc1
InChIInChI=1S/C44H48Br2N4O6/c1-29(2)55-33-21-17-31(18-22-33)27-39(49-41(51)35-13-7-9-15-37(35)45)43(53)47-25-11-5-6-12-26-48-44(54)40(50-42(52)36-14-8-10-16-38(36)46)28-32-19-23-34(24-20-32)56-30(3)4/h7-10,13-24,27-30H,5-6,11-12,25-26H2,1-4H3,(H,47,53)(H,48,54)(H,49,51)(H,50,52)/b39-27-,40-28-
InChIKeyRAGKGMUKEMNXKE-VUBYRZNDSA-N
XLogP8.82
TPSA134.86 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds19
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500888.70
LogP ≤ 58.82
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-N-[3-(butylamino)-1-(4-chlorophenyl)-3-oxoprop-1-en-2-yl]benzamide
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CID 3102068
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4-[[3-(4-bromophenyl)-2-[(2-methoxybenzoyl)amino]prop-2-enoyl]amino]butanoic acid
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N-[(E)-1-[4-[(E)-2-benzamido-3-(octylamino)-3-oxoprop-1-enyl]phenyl]-3-(octylamino)-3-oxoprop-1-en-2-yl]benzamide
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(2R)-2-[[(Z)-2-[(2-bromobenzoyl)amino]-3-(4-chlorophenyl)prop-2-enoyl]amino]propanoic acid
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Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[(Z)-3-[6-[[(Z)-2-[(2-bromobenzoyl)amino]-3-(4-propan-2-yloxyphenyl)prop-2-enoyl]amino]hexylamino]-3-oxo-1-(4-propan-2-yloxyphenyl)prop-1-en-2-yl]benzamide?
The IUPAC name of 2-bromo-N-[(Z)-3-[6-[[(Z)-2-[(2-bromobenzoyl)amino]-3-(4-propan-2-yloxyphenyl)prop-2-enoyl]amino]hexylamino]-3-oxo-1-(4-propan-2-yloxyphenyl)prop-1-en-2-yl]benzamide (CID 45068608) is 2-bromo-N-[(Z)-3-[6-[[(Z)-2-[(2-bromobenzoyl)amino]-3-(4-propan-2-yloxyphenyl)prop-2-enoyl]amino]hexylamino]-3-oxo-1-(4-propan-2-yloxyphenyl)prop-1-en-2-yl]benzamide.
What is the SMILES notation for 2-bromo-N-[(Z)-3-[6-[[(Z)-2-[(2-bromobenzoyl)amino]-3-(4-propan-2-yloxyphenyl)prop-2-enoyl]amino]hexylamino]-3-oxo-1-(4-propan-2-yloxyphenyl)prop-1-en-2-yl]benzamide?
The canonical SMILES for 2-bromo-N-[(Z)-3-[6-[[(Z)-2-[(2-bromobenzoyl)amino]-3-(4-propan-2-yloxyphenyl)prop-2-enoyl]amino]hexylamino]-3-oxo-1-(4-propan-2-yloxyphenyl)prop-1-en-2-yl]benzamide is CC(C)Oc1ccc(/C=C(\NC(=O)c2ccccc2Br)C(=O)NCCCCCCNC(=O)/C(=C/c2ccc(OC(C)C)cc2)NC(=O)c2ccccc2Br)cc1.
What is the InChIKey of 2-bromo-N-[(Z)-3-[6-[[(Z)-2-[(2-bromobenzoyl)amino]-3-(4-propan-2-yloxyphenyl)prop-2-enoyl]amino]hexylamino]-3-oxo-1-(4-propan-2-yloxyphenyl)prop-1-en-2-yl]benzamide?
The InChIKey is RAGKGMUKEMNXKE-VUBYRZNDSA-N. The full InChI is InChI=1S/C44H48Br2N4O6/c1-29(2)55-33-21-17-31(18-22-33)27-39(49-41(51)35-13-7-9-15-37(35)45)43(53)47-25-11-5-6-12-26-48-44(54)40(50-42(52)36-14-8-10-16-38(36)46)28-32-19-23-34(24-20-32)56-30(3)4/h7-10,13-24,27-30H,5-6,11-12,25-26H2,1-4H3,(H,47,53)(H,48,54)(H,49,51)(H,50,52)/b39-27-,40-28-.
What are the key properties of 2-bromo-N-[(Z)-3-[6-[[(Z)-2-[(2-bromobenzoyl)amino]-3-(4-propan-2-yloxyphenyl)prop-2-enoyl]amino]hexylamino]-3-oxo-1-(4-propan-2-yloxyphenyl)prop-1-en-2-yl]benzamide?
2-bromo-N-[(Z)-3-[6-[[(Z)-2-[(2-bromobenzoyl)amino]-3-(4-propan-2-yloxyphenyl)prop-2-enoyl]amino]hexylamino]-3-oxo-1-(4-propan-2-yloxyphenyl)prop-1-en-2-yl]benzamide has a molecular weight of 888.70 g/mol, XLogP of 8.82, 19 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[(Z)-3-[6-[[(Z)-2-[(2-bromobenzoyl)amino]-3-(4-propan-2-yloxyphenyl)prop-2-enoyl]amino]hexylamino]-3-oxo-1-(4-propan-2-yloxyphenyl)prop-1-en-2-yl]benzamide is sourced from PubChem (CID 45068608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).