CID 172597969

C59H81BN8O12P2S — CID 172597969

IUPAC—
SMILESCC.O=C(CCN1C(=O)CC(SCCCCCCOP(O)O)C1=O)NCCC(=O)N1Cc2ccccc2CCc2ccccc21.[B]N(N)/C1=C(\N)c2ccccc2N(C(=O)CCC(=O)NCCCCCCOP(=C)(O)O)Cc2ccccc21
InChIInChI=1S/C31H40N3O7PS.C26H35BN5O5P.C2H6/c35-28(16-18-33-30(37)21-27(31(33)38)43-20-8-2-1-7-19-41-42(39)40)32-17-15-29(36)34-22-25-11-4-3-9-23(25)13-14-24-10-5-6-12-26(24)34;1-38(35,36)37-17-9-3-2-8-16-30-23(33)14-15-24(34)31-18-19-10-4-5-11-20(19)26(32(27)29)25(28)21-12-6-7-13-22(21)31;1-2/h3-6,9-12,27,39-40H,1-2,7-8,13-22H2,(H,32,35);4-7,10-13,35-36H,1-3,8-9,14-18,28-29H2,(H,30,33);1-2H3/b;26-25-;
InChIKeyDARCOQCWDFZEEF-RACWBJBRSA-N
MW1199.17 g/mol
LogP7.12
Rot. Bonds27

About CID 172597969

CID 172597969 (PubChem CID 172597969) has the molecular formula C59H81BN8O12P2S and a molecular weight of 1199.17 g/mol.

Molecular Properties

Compound NameCID 172597969
PubChem CID172597969
Molecular FormulaC59H81BN8O12P2S
Molecular Weight1199.17 g/mol
Exact Mass1198.53
IUPAC Name—
SMILESCC.O=C(CCN1C(=O)CC(SCCCCCCOP(O)O)C1=O)NCCC(=O)N1Cc2ccccc2CCc2ccccc21.[B]N(N)/C1=C(\N)c2ccccc2N(C(=O)CCC(=O)NCCCCCCOP(=C)(O)O)Cc2ccccc21
InChIInChI=1S/C31H40N3O7PS.C26H35BN5O5P.C2H6/c35-28(16-18-33-30(37)21-27(31(33)38)43-20-8-2-1-7-19-41-42(39)40)32-17-15-29(36)34-22-25-11-4-3-9-23(25)13-14-24-10-5-6-12-26(24)34;1-38(35,36)37-17-9-3-2-8-16-30-23(33)14-15-24(34)31-18-19-10-4-5-11-20(19)26(32(27)29)25(28)21-12-6-7-13-22(21)31;1-2/h3-6,9-12,27,39-40H,1-2,7-8,13-22H2,(H,32,35);4-7,10-13,35-36H,1-3,8-9,14-18,28-29H2,(H,30,33);1-2H3/b;26-25-;
InChIKeyDARCOQCWDFZEEF-RACWBJBRSA-N
XLogP7.12
TPSA290.86 Ų
H-Bond Donors8
H-Bond Acceptors16
Rotatable Bonds27
Heavy Atoms83
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001199.17
LogP ≤ 57.12
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

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Related Compounds

6-[1-[3-[[3-(2-Azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-3-oxopropyl]amino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanylhexoxy-methylphosphinic acid
CID 159617848
(11Z)-11-[amino-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]amino]-5-methyl-6H-benzo[c][1]benzazocin-12-amine;ethane;3-[3-[6-[hydroxy(methylperoxy)phosphinothioyl]oxyhexylsulfanyl]-2,5-dioxopyrrolidin-1-yl]propanal;3-(methylamino)propanal
CID 169146685
6-[1-[3-[[3-(2-Azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-3-oxopropyl]amino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanylhexyl methyl hydrogen phosphite
CID 169146886
CID 172393731
CID 172393731
cesium;amino-[(3Z,5Z)-6-amino-1-[4-[6-[dihydroxy(methylidene)-lambda5-phosphanyl]oxyhexylamino]-4-oxobutanoyl]-3,4-bis(ethenyl)-2H-1-benzazocin-5-yl]azanide;6-[1-[3-[[3-(11,12-dihydro-6H-benzo[c][1]benzazocin-5-yl)-3-oxopropyl]amino]-3-oxopropyl]-2,5-dioxopyrrol-3-yl]sulfanylhexyl dihydrogen phosphite;ethane;methylmercury
CID 172393897
benzene;N-[3-(11,12-dihydro-6H-benzo[c][1]benzazocin-5-yl)-3-oxopropyl]-3-[3-[6-[dihydroxy(methylidene)-lambda5-phosphanyl]oxyhexylsulfanyl]-2,5-dioxopyrrolidin-1-yl]propanamide;N-[6-[dihydroxy(methylidene)-lambda5-phosphanyl]oxyhexyl]propanamide;ethane
CID 172597964
CID 172597997
CID 172597997
benzene;N-[3-[(3E)-3,4-bis(ethenyl)-5,6-dihydro-2H-1-benzazocin-1-yl]-3-oxopropyl]-3-[3-[6-[dihydroxy(methylidene)-lambda5-phosphanyl]oxyhexylsulfanyl]-2,5-dioxopyrrolidin-1-yl]propanamide;N-[6-[dihydroxy(methylidene)-lambda5-phosphanyl]oxyhexyl]propanamide;ethane
CID 172598011
azane;6-[1-[3-[[3-[(11Z)-11,12-diamino-6H-benzo[c][1]benzazocin-5-yl]-3-oxopropyl]amino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanylhexyl dihydrogen phosphite;ethane;methane
CID 172598022
CID 172598064
CID 172598064
[(11Z)-12-amino-5-[4-(6-dihydroxyphosphanyloxyhexylamino)-4-oxobutanoyl]-6H-benzo[c][1]benzazocin-11-yl]azanide;cadmium;6-[1-[3-[[3-(11,12-dihydro-6H-benzo[c][1]benzazocin-5-yl)-3-oxopropyl]amino]-3-oxopropyl]-2,5-dioxopyrrol-3-yl]sulfanylhexyl dihydrogen phosphite;ethane
CID 172620772
6-[1-[3-[[3-[(11Z)-12-amino-11-[amino(benzyl)amino]-6H-benzo[c][1]benzazocin-5-yl]-3-oxopropyl]amino]-3-oxopropyl]-2,5-dioxopyrrol-3-yl]sulfanylhexyl dihydrogen phosphite
CID 172393733

Frequently Asked Questions

What is the IUPAC name of CID 172597969?
The IUPAC name of CID 172597969 (CID 172597969) is not available.
What is the SMILES notation for CID 172597969?
The canonical SMILES for CID 172597969 is CC.O=C(CCN1C(=O)CC(SCCCCCCOP(O)O)C1=O)NCCC(=O)N1Cc2ccccc2CCc2ccccc21.[B]N(N)/C1=C(\N)c2ccccc2N(C(=O)CCC(=O)NCCCCCCOP(=C)(O)O)Cc2ccccc21.
What is the InChIKey of CID 172597969?
The InChIKey is DARCOQCWDFZEEF-RACWBJBRSA-N. The full InChI is InChI=1S/C31H40N3O7PS.C26H35BN5O5P.C2H6/c35-28(16-18-33-30(37)21-27(31(33)38)43-20-8-2-1-7-19-41-42(39)40)32-17-15-29(36)34-22-25-11-4-3-9-23(25)13-14-24-10-5-6-12-26(24)34;1-38(35,36)37-17-9-3-2-8-16-30-23(33)14-15-24(34)31-18-19-10-4-5-11-20(19)26(32(27)29)25(28)21-12-6-7-13-22(21)31;1-2/h3-6,9-12,27,39-40H,1-2,7-8,13-22H2,(H,32,35);4-7,10-13,35-36H,1-3,8-9,14-18,28-29H2,(H,30,33);1-2H3/b;26-25-;.
What are the key properties of CID 172597969?
CID 172597969 has a molecular weight of 1199.17 g/mol, XLogP of 7.12, 27 rotatable bonds, 8 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for CID 172597969 is sourced from PubChem (CID 172597969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).