6-[[6-[amino-[(11Z)-11-amino-5-[6-oxo-6-(pentylamino)hexanoyl]-6H-benzo[c][1]benzazocin-12-yl]amino]-2-(cyclopropanecarbonylamino)hexanoyl]amino]hexyl 4-oxo-4-[[(E)-prop-1-enyl]amino]butanoate

C49H72N8O7 — CID 145169383

IUPAC6-[[6-[amino-[(11Z)-11-amino-5-[6-oxo-6-(pentylamino)hexanoyl]-6H-benzo[c][1]benzazocin-12-yl]amino]-2-(cyclopropanecarbonylamino)hexanoyl]amino]hexyl 4-oxo-4-[[(E)-prop-1-enyl]amino]butanoate
SMILESC/C=C/NC(=O)CCC(=O)OCCCCCCNC(=O)C(CCCCN(N)/C1=C(\N)c2ccccc2CN(C(=O)CCCCC(=O)NCCCCC)c2ccccc21)NC(=O)C1CC1
InChIInChI=1S/C49H72N8O7/c1-3-5-15-31-53-42(58)24-12-13-25-44(60)56-35-37-19-8-9-20-38(37)46(50)47(39-21-10-11-23-41(39)56)57(51)33-17-14-22-40(55-48(62)36-26-27-36)49(63)54-32-16-6-7-18-34-64-45(61)29-28-43(59)52-30-4-2/h4,8-11,19-21,23,30,36,40H,3,5-7,12-18,22,24-29,31-35,50-51H2,1-2H3,(H,52,59)(H,53,58)(H,54,63)(H,55,62)/b30-4+,47-46-
InChIKeyLRCNGEZYMFGNSL-GTOGWKAXSA-N
MW885.16 g/mol
LogP6.08
Rot. Bonds29

About 6-[[6-[amino-[(11Z)-11-amino-5-[6-oxo-6-(pentylamino)hexanoyl]-6H-benzo[c][1]benzazocin-12-yl]amino]-2-(cyclopropanecarbonylamino)hexanoyl]amino]hexyl 4-oxo-4-[[(E)-prop-1-enyl]amino]butanoate

6-[[6-[amino-[(11Z)-11-amino-5-[6-oxo-6-(pentylamino)hexanoyl]-6H-benzo[c][1]benzazocin-12-yl]amino]-2-(cyclopropanecarbonylamino)hexanoyl]amino]hexyl 4-oxo-4-[[(E)-prop-1-enyl]amino]butanoate (PubChem CID 145169383) has the molecular formula C49H72N8O7 and a molecular weight of 885.16 g/mol. Its IUPAC name is 6-[[6-[amino-[(11Z)-11-amino-5-[6-oxo-6-(pentylamino)hexanoyl]-6H-benzo[c][1]benzazocin-12-yl]amino]-2-(cyclopropanecarbonylamino)hexanoyl]amino]hexyl 4-oxo-4-[[(E)-prop-1-enyl]amino]butanoate.

Molecular Properties

Compound Name6-[[6-[amino-[(11Z)-11-amino-5-[6-oxo-6-(pentylamino)hexanoyl]-6H-benzo[c][1]benzazocin-12-yl]amino]-2-(cyclopropanecarbonylamino)hexanoyl]amino]hexyl 4-oxo-4-[[(E)-prop-1-enyl]amino]butanoate
PubChem CID145169383
Molecular FormulaC49H72N8O7
Molecular Weight885.16 g/mol
Exact Mass884.55
IUPAC Name6-[[6-[amino-[(11Z)-11-amino-5-[6-oxo-6-(pentylamino)hexanoyl]-6H-benzo[c][1]benzazocin-12-yl]amino]-2-(cyclopropanecarbonylamino)hexanoyl]amino]hexyl 4-oxo-4-[[(E)-prop-1-enyl]amino]butanoate
SMILESC/C=C/NC(=O)CCC(=O)OCCCCCCNC(=O)C(CCCCN(N)/C1=C(\N)c2ccccc2CN(C(=O)CCCCC(=O)NCCCCC)c2ccccc21)NC(=O)C1CC1
InChIInChI=1S/C49H72N8O7/c1-3-5-15-31-53-42(58)24-12-13-25-44(60)56-35-37-19-8-9-20-38(37)46(50)47(39-21-10-11-23-41(39)56)57(51)33-17-14-22-40(55-48(62)36-26-27-36)49(63)54-32-16-6-7-18-34-64-45(61)29-28-43(59)52-30-4-2/h4,8-11,19-21,23,30,36,40H,3,5-7,12-18,22,24-29,31-35,50-51H2,1-2H3,(H,52,59)(H,53,58)(H,54,63)(H,55,62)/b30-4+,47-46-
InChIKeyLRCNGEZYMFGNSL-GTOGWKAXSA-N
XLogP6.08
TPSA218.29 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds29
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500885.16
LogP ≤ 56.08
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Analyze 6-[[6-[amino-[(11Z)-11-amino-5-[6-oxo-6-(pentylamino)hexanoyl]-6H-benzo[c][1]benzazocin-12-yl]amino]-2-(cyclopropanecarbonylamino)hexanoyl]amino]hexyl 4-oxo-4-[[(E)-prop-1-enyl]amino]butanoate with MolForge

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Launch Full Analysis

Related Compounds

2-amino-6-[amino-[(11Z)-11-amino-5-(6-oxooctanoyl)-6H-benzo[c][1]benzazocin-12-yl]amino]hexanoic acid
CID 167499568
4-[(11Z)-12-amino-11-[amino(methyl)amino]-6H-benzo[c][1]benzazocin-5-yl]-N-butyl-4-oxobutanamide
CID 178091009
2-[amino-[(11Z)-11-amino-5-[3-(methylamino)propanoyl]-6H-benzo[c][1]benzazocin-12-yl]amino]ethyl N-pentylcarbamate;3-propoxypropanal
CID 156649535
2-[[(11Z)-5-acetyl-12-amino-6H-benzo[c][1]benzazocin-11-yl]-aminoamino]ethyl N-[5-(methylsulfanylamino)-6-oxoheptyl]carbamate;ethane
CID 166157832
4-[(11Z)-12-amino-11-[amino-(5-ethyl-4-hydroxyoxolan-3-yl)amino]-6H-benzo[c][1]benzazocin-5-yl]-N-butyl-4-oxobutanamide;ethane
CID 178090976
N-[3-[(11Z)-12-amino-11-[amino(2-methoxyethyl)amino]-6H-benzo[c][1]benzazocin-5-yl]-3-oxopropyl]-4-methoxy-4-methylpentanamide
CID 175626188
3-N-[2-[2-[2-[2-[amino-[(11Z)-12-amino-5-[4-[6-[hydroxy(methoxy)phosphinothioyl]oxyhexylamino]-4-oxobutanoyl]-6H-benzo[c][1]benzazocin-11-yl]amino]ethoxy]ethoxy]ethoxy]ethyl]-1-N,5-N-bis(2-hydroxyethyl)benzene-1,3,5-tricarboxamide
CID 176755042
(Z)-N-[5-[(11Z)-12-amino-11-[amino-[3-methyl-3-(methylaminomethoxy)butyl]amino]-6H-benzo[c][1]benzazocin-5-yl]-5-oxopentyl]-N-methyl-4-oxobut-2-enamide
CID 144960929
2-[13-[4-[2-(2-methoxyethoxy)ethylamino]-4-oxobutanoyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-5-yl]ethyl heptanoate
CID 158636047
6-[[6-(5-ethyl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-13-yl)-6-oxohexanoyl]amino]hexoxy-methylphosphinic acid
CID 174195064
2-[amino-[(11Z)-12-amino-5-(4-nitroso-4-oxobutanoyl)-6H-benzo[c][1]benzazocin-11-yl]amino]ethyl 2-methylpropanoate
CID 175630088
N-[10-[amino-[(11Z)-12-amino-5-[4-(6-dihydroxyphosphinothioyloxyhexylamino)-4-oxobutanoyl]-6H-benzo[c][1]benzazocin-11-yl]amino]decyl]-4-(7,8-dihydroxy-4-oxochromen-2-yl)-N-methylbenzamide
CID 169146898

Frequently Asked Questions

What is the IUPAC name of 6-[[6-[amino-[(11Z)-11-amino-5-[6-oxo-6-(pentylamino)hexanoyl]-6H-benzo[c][1]benzazocin-12-yl]amino]-2-(cyclopropanecarbonylamino)hexanoyl]amino]hexyl 4-oxo-4-[[(E)-prop-1-enyl]amino]butanoate?
The IUPAC name of 6-[[6-[amino-[(11Z)-11-amino-5-[6-oxo-6-(pentylamino)hexanoyl]-6H-benzo[c][1]benzazocin-12-yl]amino]-2-(cyclopropanecarbonylamino)hexanoyl]amino]hexyl 4-oxo-4-[[(E)-prop-1-enyl]amino]butanoate (CID 145169383) is 6-[[6-[amino-[(11Z)-11-amino-5-[6-oxo-6-(pentylamino)hexanoyl]-6H-benzo[c][1]benzazocin-12-yl]amino]-2-(cyclopropanecarbonylamino)hexanoyl]amino]hexyl 4-oxo-4-[[(E)-prop-1-enyl]amino]butanoate.
What is the SMILES notation for 6-[[6-[amino-[(11Z)-11-amino-5-[6-oxo-6-(pentylamino)hexanoyl]-6H-benzo[c][1]benzazocin-12-yl]amino]-2-(cyclopropanecarbonylamino)hexanoyl]amino]hexyl 4-oxo-4-[[(E)-prop-1-enyl]amino]butanoate?
The canonical SMILES for 6-[[6-[amino-[(11Z)-11-amino-5-[6-oxo-6-(pentylamino)hexanoyl]-6H-benzo[c][1]benzazocin-12-yl]amino]-2-(cyclopropanecarbonylamino)hexanoyl]amino]hexyl 4-oxo-4-[[(E)-prop-1-enyl]amino]butanoate is C/C=C/NC(=O)CCC(=O)OCCCCCCNC(=O)C(CCCCN(N)/C1=C(\N)c2ccccc2CN(C(=O)CCCCC(=O)NCCCCC)c2ccccc21)NC(=O)C1CC1.
What is the InChIKey of 6-[[6-[amino-[(11Z)-11-amino-5-[6-oxo-6-(pentylamino)hexanoyl]-6H-benzo[c][1]benzazocin-12-yl]amino]-2-(cyclopropanecarbonylamino)hexanoyl]amino]hexyl 4-oxo-4-[[(E)-prop-1-enyl]amino]butanoate?
The InChIKey is LRCNGEZYMFGNSL-GTOGWKAXSA-N. The full InChI is InChI=1S/C49H72N8O7/c1-3-5-15-31-53-42(58)24-12-13-25-44(60)56-35-37-19-8-9-20-38(37)46(50)47(39-21-10-11-23-41(39)56)57(51)33-17-14-22-40(55-48(62)36-26-27-36)49(63)54-32-16-6-7-18-34-64-45(61)29-28-43(59)52-30-4-2/h4,8-11,19-21,23,30,36,40H,3,5-7,12-18,22,24-29,31-35,50-51H2,1-2H3,(H,52,59)(H,53,58)(H,54,63)(H,55,62)/b30-4+,47-46-.
What are the key properties of 6-[[6-[amino-[(11Z)-11-amino-5-[6-oxo-6-(pentylamino)hexanoyl]-6H-benzo[c][1]benzazocin-12-yl]amino]-2-(cyclopropanecarbonylamino)hexanoyl]amino]hexyl 4-oxo-4-[[(E)-prop-1-enyl]amino]butanoate?
6-[[6-[amino-[(11Z)-11-amino-5-[6-oxo-6-(pentylamino)hexanoyl]-6H-benzo[c][1]benzazocin-12-yl]amino]-2-(cyclopropanecarbonylamino)hexanoyl]amino]hexyl 4-oxo-4-[[(E)-prop-1-enyl]amino]butanoate has a molecular weight of 885.16 g/mol, XLogP of 6.08, 29 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[6-[amino-[(11Z)-11-amino-5-[6-oxo-6-(pentylamino)hexanoyl]-6H-benzo[c][1]benzazocin-12-yl]amino]-2-(cyclopropanecarbonylamino)hexanoyl]amino]hexyl 4-oxo-4-[[(E)-prop-1-enyl]amino]butanoate is sourced from PubChem (CID 145169383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).