6-[(2-bromoacetyl)amino]-N-[6-[(2-bromoacetyl)amino]-1-[[6-[(2-bromoacetyl)amino]-1-oxo-1-(2-prop-2-ynoxyethylamino)hexan-2-yl]amino]-1-oxohexan-2-yl]-2-[[4-[(12Z)-11-methyl-6,11-dihydrobenzo[c][1]benzazonin-5-yl]-4-oxobutanoyl]amino]hexanamide

C50H67Br3N8O9 — CID 166162482

IUPAC6-[(2-bromoacetyl)amino]-N-[6-[(2-bromoacetyl)amino]-1-[[6-[(2-bromoacetyl)amino]-1-oxo-1-(2-prop-2-ynoxyethylamino)hexan-2-yl]amino]-1-oxohexan-2-yl]-2-[[4-[(12Z)-11-methyl-6,11-dihydrobenzo[c][1]benzazonin-5-yl]-4-oxobutanoyl]amino]hexanamide
SMILESC#CCOCCNC(=O)C(CCCCNC(=O)CBr)NC(=O)C(CCCCNC(=O)CBr)NC(=O)C(CCCCNC(=O)CBr)NC(=O)CCC(=O)N1Cc2ccccc2C(C)/C=C\c2ccccc21
InChIInChI=1S/C50H67Br3N8O9/c1-3-29-70-30-28-57-48(67)39(17-8-11-25-54-44(63)31-51)59-50(69)41(19-10-13-27-56-46(65)33-53)60-49(68)40(18-9-12-26-55-45(64)32-52)58-43(62)23-24-47(66)61-34-37-15-4-6-16-38(37)35(2)21-22-36-14-5-7-20-42(36)61/h1,4-7,14-16,20-22,35,39-41H,8-13,17-19,23-34H2,2H3,(H,54,63)(H,55,64)(H,56,65)(H,57,67)(H,58,62)(H,59,69)(H,60,68)/b22-21-
InChIKeyFVIFCQORQACLFK-DQRAZIAOSA-N
MW1163.84 g/mol
LogP4.39
Rot. Bonds31

About 6-[(2-bromoacetyl)amino]-N-[6-[(2-bromoacetyl)amino]-1-[[6-[(2-bromoacetyl)amino]-1-oxo-1-(2-prop-2-ynoxyethylamino)hexan-2-yl]amino]-1-oxohexan-2-yl]-2-[[4-[(12Z)-11-methyl-6,11-dihydrobenzo[c][1]benzazonin-5-yl]-4-oxobutanoyl]amino]hexanamide

6-[(2-bromoacetyl)amino]-N-[6-[(2-bromoacetyl)amino]-1-[[6-[(2-bromoacetyl)amino]-1-oxo-1-(2-prop-2-ynoxyethylamino)hexan-2-yl]amino]-1-oxohexan-2-yl]-2-[[4-[(12Z)-11-methyl-6,11-dihydrobenzo[c][1]benzazonin-5-yl]-4-oxobutanoyl]amino]hexanamide (PubChem CID 166162482) has the molecular formula C50H67Br3N8O9 and a molecular weight of 1163.84 g/mol. Its IUPAC name is 6-[(2-bromoacetyl)amino]-N-[6-[(2-bromoacetyl)amino]-1-[[6-[(2-bromoacetyl)amino]-1-oxo-1-(2-prop-2-ynoxyethylamino)hexan-2-yl]amino]-1-oxohexan-2-yl]-2-[[4-[(12Z)-11-methyl-6,11-dihydrobenzo[c][1]benzazonin-5-yl]-4-oxobutanoyl]amino]hexanamide.

Molecular Properties

Compound Name6-[(2-bromoacetyl)amino]-N-[6-[(2-bromoacetyl)amino]-1-[[6-[(2-bromoacetyl)amino]-1-oxo-1-(2-prop-2-ynoxyethylamino)hexan-2-yl]amino]-1-oxohexan-2-yl]-2-[[4-[(12Z)-11-methyl-6,11-dihydrobenzo[c][1]benzazonin-5-yl]-4-oxobutanoyl]amino]hexanamide
PubChem CID166162482
Molecular FormulaC50H67Br3N8O9
Molecular Weight1163.84 g/mol
Exact Mass1160.26
IUPAC Name6-[(2-bromoacetyl)amino]-N-[6-[(2-bromoacetyl)amino]-1-[[6-[(2-bromoacetyl)amino]-1-oxo-1-(2-prop-2-ynoxyethylamino)hexan-2-yl]amino]-1-oxohexan-2-yl]-2-[[4-[(12Z)-11-methyl-6,11-dihydrobenzo[c][1]benzazonin-5-yl]-4-oxobutanoyl]amino]hexanamide
SMILESC#CCOCCNC(=O)C(CCCCNC(=O)CBr)NC(=O)C(CCCCNC(=O)CBr)NC(=O)C(CCCCNC(=O)CBr)NC(=O)CCC(=O)N1Cc2ccccc2C(C)/C=C\c2ccccc21
InChIInChI=1S/C50H67Br3N8O9/c1-3-29-70-30-28-57-48(67)39(17-8-11-25-54-44(63)31-51)59-50(69)41(19-10-13-27-56-46(65)33-53)60-49(68)40(18-9-12-26-55-45(64)32-52)58-43(62)23-24-47(66)61-34-37-15-4-6-16-38(37)35(2)21-22-36-14-5-7-20-42(36)61/h1,4-7,14-16,20-22,35,39-41H,8-13,17-19,23-34H2,2H3,(H,54,63)(H,55,64)(H,56,65)(H,57,67)(H,58,62)(H,59,69)(H,60,68)/b22-21-
InChIKeyFVIFCQORQACLFK-DQRAZIAOSA-N
XLogP4.39
TPSA233.24 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds31
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001163.84
LogP ≤ 54.39
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[(2-bromoacetyl)amino]-N-[6-[(2-bromoacetyl)amino]-1-[[6-[(2-bromoacetyl)amino]-1-oxo-1-(2-prop-2-ynoxyethylamino)hexan-2-yl]amino]-1-oxohexan-2-yl]-2-[[4-[(12Z)-11-methyl-6,11-dihydrobenzo[c][1]benzazonin-5-yl]-4-oxobutanoyl]amino]hexanamide?
The IUPAC name of 6-[(2-bromoacetyl)amino]-N-[6-[(2-bromoacetyl)amino]-1-[[6-[(2-bromoacetyl)amino]-1-oxo-1-(2-prop-2-ynoxyethylamino)hexan-2-yl]amino]-1-oxohexan-2-yl]-2-[[4-[(12Z)-11-methyl-6,11-dihydrobenzo[c][1]benzazonin-5-yl]-4-oxobutanoyl]amino]hexanamide (CID 166162482) is 6-[(2-bromoacetyl)amino]-N-[6-[(2-bromoacetyl)amino]-1-[[6-[(2-bromoacetyl)amino]-1-oxo-1-(2-prop-2-ynoxyethylamino)hexan-2-yl]amino]-1-oxohexan-2-yl]-2-[[4-[(12Z)-11-methyl-6,11-dihydrobenzo[c][1]benzazonin-5-yl]-4-oxobutanoyl]amino]hexanamide.
What is the SMILES notation for 6-[(2-bromoacetyl)amino]-N-[6-[(2-bromoacetyl)amino]-1-[[6-[(2-bromoacetyl)amino]-1-oxo-1-(2-prop-2-ynoxyethylamino)hexan-2-yl]amino]-1-oxohexan-2-yl]-2-[[4-[(12Z)-11-methyl-6,11-dihydrobenzo[c][1]benzazonin-5-yl]-4-oxobutanoyl]amino]hexanamide?
The canonical SMILES for 6-[(2-bromoacetyl)amino]-N-[6-[(2-bromoacetyl)amino]-1-[[6-[(2-bromoacetyl)amino]-1-oxo-1-(2-prop-2-ynoxyethylamino)hexan-2-yl]amino]-1-oxohexan-2-yl]-2-[[4-[(12Z)-11-methyl-6,11-dihydrobenzo[c][1]benzazonin-5-yl]-4-oxobutanoyl]amino]hexanamide is C#CCOCCNC(=O)C(CCCCNC(=O)CBr)NC(=O)C(CCCCNC(=O)CBr)NC(=O)C(CCCCNC(=O)CBr)NC(=O)CCC(=O)N1Cc2ccccc2C(C)/C=C\c2ccccc21.
What is the InChIKey of 6-[(2-bromoacetyl)amino]-N-[6-[(2-bromoacetyl)amino]-1-[[6-[(2-bromoacetyl)amino]-1-oxo-1-(2-prop-2-ynoxyethylamino)hexan-2-yl]amino]-1-oxohexan-2-yl]-2-[[4-[(12Z)-11-methyl-6,11-dihydrobenzo[c][1]benzazonin-5-yl]-4-oxobutanoyl]amino]hexanamide?
The InChIKey is FVIFCQORQACLFK-DQRAZIAOSA-N. The full InChI is InChI=1S/C50H67Br3N8O9/c1-3-29-70-30-28-57-48(67)39(17-8-11-25-54-44(63)31-51)59-50(69)41(19-10-13-27-56-46(65)33-53)60-49(68)40(18-9-12-26-55-45(64)32-52)58-43(62)23-24-47(66)61-34-37-15-4-6-16-38(37)35(2)21-22-36-14-5-7-20-42(36)61/h1,4-7,14-16,20-22,35,39-41H,8-13,17-19,23-34H2,2H3,(H,54,63)(H,55,64)(H,56,65)(H,57,67)(H,58,62)(H,59,69)(H,60,68)/b22-21-.
What are the key properties of 6-[(2-bromoacetyl)amino]-N-[6-[(2-bromoacetyl)amino]-1-[[6-[(2-bromoacetyl)amino]-1-oxo-1-(2-prop-2-ynoxyethylamino)hexan-2-yl]amino]-1-oxohexan-2-yl]-2-[[4-[(12Z)-11-methyl-6,11-dihydrobenzo[c][1]benzazonin-5-yl]-4-oxobutanoyl]amino]hexanamide?
6-[(2-bromoacetyl)amino]-N-[6-[(2-bromoacetyl)amino]-1-[[6-[(2-bromoacetyl)amino]-1-oxo-1-(2-prop-2-ynoxyethylamino)hexan-2-yl]amino]-1-oxohexan-2-yl]-2-[[4-[(12Z)-11-methyl-6,11-dihydrobenzo[c][1]benzazonin-5-yl]-4-oxobutanoyl]amino]hexanamide has a molecular weight of 1163.84 g/mol, XLogP of 4.39, 31 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2-bromoacetyl)amino]-N-[6-[(2-bromoacetyl)amino]-1-[[6-[(2-bromoacetyl)amino]-1-oxo-1-(2-prop-2-ynoxyethylamino)hexan-2-yl]amino]-1-oxohexan-2-yl]-2-[[4-[(12Z)-11-methyl-6,11-dihydrobenzo[c][1]benzazonin-5-yl]-4-oxobutanoyl]amino]hexanamide is sourced from PubChem (CID 166162482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).