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

C52H65N6O10PS — CID 169146898

IUPACN-[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
SMILESCN(CCCCCCCCCCN(N)/C1=C(\N)c2ccccc2N(C(=O)CCC(=O)NCCCCCCOP(O)(O)=S)Cc2ccccc21)C(=O)c1ccc(-c2cc(=O)c3ccc(O)c(O)c3o2)cc1
InChIInChI=1S/C52H65N6O10PS/c1-56(52(64)37-24-22-36(23-25-37)45-34-44(60)41-26-27-43(59)50(63)51(41)68-45)31-15-7-4-2-3-5-8-16-32-58(54)49-39-19-11-10-18-38(39)35-57(42-21-13-12-20-40(42)48(49)53)47(62)29-28-46(61)55-30-14-6-9-17-33-67-69(65,66)70/h10-13,18-27,34,59,63H,2-9,14-17,28-33,35,53-54H2,1H3,(H,55,61)(H2,65,66,70)/b49-48-
InChIKeyAHWZIDODIHWFMX-BHWVTLQPSA-N
MW997.16 g/mol
LogP8.25
Rot. Bonds25

About 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

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 (PubChem CID 169146898) has the molecular formula C52H65N6O10PS and a molecular weight of 997.16 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[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
PubChem CID169146898
Molecular FormulaC52H65N6O10PS
Molecular Weight997.16 g/mol
Exact Mass996.42
IUPAC NameN-[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
SMILESCN(CCCCCCCCCCN(N)/C1=C(\N)c2ccccc2N(C(=O)CCC(=O)NCCCCCCOP(O)(O)=S)Cc2ccccc21)C(=O)c1ccc(-c2cc(=O)c3ccc(O)c(O)c3o2)cc1
InChIInChI=1S/C52H65N6O10PS/c1-56(52(64)37-24-22-36(23-25-37)45-34-44(60)41-26-27-43(59)50(63)51(41)68-45)31-15-7-4-2-3-5-8-16-32-58(54)49-39-19-11-10-18-38(39)35-57(42-21-13-12-20-40(42)48(49)53)47(62)29-28-46(61)55-30-14-6-9-17-33-67-69(65,66)70/h10-13,18-27,34,59,63H,2-9,14-17,28-33,35,53-54H2,1H3,(H,55,61)(H2,65,66,70)/b49-48-
InChIKeyAHWZIDODIHWFMX-BHWVTLQPSA-N
XLogP8.25
TPSA245.36 Ų
H-Bond Donors7
H-Bond Acceptors12
Rotatable Bonds25
Heavy Atoms70
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500997.16
LogP ≤ 58.25
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

N-[2-[2-[2-[2-[amino-[(11Z)-12-amino-5-methyl-6H-benzo[c][1]benzazocin-11-yl]amino]ethoxy]ethoxy]ethoxy]ethyl]-4-(7,8-dihydroxy-4-oxochromen-2-yl)benzamide;butanal;N-(6-dihydroxyphosphinothioyloxyhexyl)formamide;ethane;methanol
CID 169146826
[13-[(11Z)-12-amino-11-[amino-[2-[2-[2-[2-[2-[2-[[4-(7,8-dihydroxy-4-oxochromen-2-yl)benzoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]amino]-6H-benzo[c][1]benzazocin-5-yl]-8-methyl-10,13-dioxotridecoxy]-(2-hydroxyethoxy)-oxophosphanium
CID 176713440
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
8-[(Z)-2-amino-3-[amino-[10-[amino-[(11Z)-12-amino-5-methyl-6H-benzo[c][1]benzazocin-11-yl]amino]decyl]amino]prop-2-enoxy]-7-hydroxy-2-phenylchromen-4-one;butanal;N-(6-dihydroxyphosphinothioyloxyhexyl)formamide;ethane;methanol
CID 169146708
N-[2-[2-[2-[2-[2-[2-[amino-[(11Z)-12-amino-5-methyl-6H-benzo[c][1]benzazocin-11-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-4-(7,8-dihydroxy-4-oxochromen-2-yl)benzamide;3-[3-[6-[hydroxy(methylperoxy)phosphinothioyl]oxyhexylsulfanyl]-2,5-dioxopyrrolidin-1-yl]-N-(3-oxopropyl)propanamide;propane
CID 169146695
4-[(11E)-12-amino-6H-benzo[c][1]benzazocin-5-yl]-N-(6-dihydroxyphosphinothioyloxyhexyl)-4-oxobutanamide
CID 169146802
N-[2-[2-[2-[2-[2-[2-[13-[4-[6-[hydroxy(oxido)phosphinothioyl]oxyhexylamino]-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]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-4-(8-hydroxy-4-oxo-7-prop-2-enoxychromen-2-yl)benzamide
CID 176755127
N-[2-[2-[2-[2-[2-[2-[amino-[(3Z,5Z)-5-amino-4-ethenyl-2-propanoyl-3-[(Z)-prop-1-enyl]-1H-2-benzazocin-6-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-4-(7,8-dihydroxy-4-oxochromen-2-yl)benzamide;ethane
CID 169146822
4-[(11Z)-12-amino-11-[amino(methyl)amino]-6H-benzo[c][1]benzazocin-5-yl]-N-butyl-4-oxobutanamide
CID 178091009
N-[2-[2-[2-[2-[2-[2-[13-(4-amino-4-oxobutanoyl)-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-3-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-4-(7,8-dihydroxy-4-oxochromen-2-yl)benzamide
CID 169146919
N-[6-[ethoxy(oxido)phosphinothioyl]oxyhexyl]-4-[3-[2-[2-[2-[2-[2-[2-[N-methyl-4-(6-oxo-3H-pyrano[2,3-e]benzimidazol-8-yl)anilino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl]-4-oxobutanamide
CID 176755139
4-(7,8-dihydroxy-4-oxochromen-2-yl)-N-[2-[2-[2-[2-[13-[3-[3-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]propanoyl]-3,4,13-triaza-5-azoniatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),7,9,11,15,17-heptaen-3-yl]ethoxy]ethoxy]ethoxy]ethyl]benzamide
CID 169146881

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CN(CCCCCCCCCCN(N)/C1=C(\N)c2ccccc2N(C(=O)CCC(=O)NCCCCCCOP(O)(O)=S)Cc2ccccc21)C(=O)c1ccc(-c2cc(=O)c3ccc(O)c(O)c3o2)cc1.
What is the InChIKey of 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?
The InChIKey is AHWZIDODIHWFMX-BHWVTLQPSA-N. The full InChI is InChI=1S/C52H65N6O10PS/c1-56(52(64)37-24-22-36(23-25-37)45-34-44(60)41-26-27-43(59)50(63)51(41)68-45)31-15-7-4-2-3-5-8-16-32-58(54)49-39-19-11-10-18-38(39)35-57(42-21-13-12-20-40(42)48(49)53)47(62)29-28-46(61)55-30-14-6-9-17-33-67-69(65,66)70/h10-13,18-27,34,59,63H,2-9,14-17,28-33,35,53-54H2,1H3,(H,55,61)(H2,65,66,70)/b49-48-.
What are the key properties of 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?
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 has a molecular weight of 997.16 g/mol, XLogP of 8.25, 25 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 169146898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).