CID 159135242

C57H92BN7O10P2S4 — CID 159135242

IUPAC—
SMILESCC(C)N(C(C)C)P(OCCC#N)OCC(CSSC(C)(C)C)NC(=O)OCC1c2ccccc2-c2ccccc21.[B]C1CC(OP(OCCC#N)N(C(C)C)C(C)C)C(CNC(=O)C(CSSC(C)(C)C)NC(=O)OC(C)(C)C)O1
InChIInChI=1S/C31H44N3O4PS2.C26H48BN4O6PS2/c1-22(2)34(23(3)4)39(37-18-12-17-32)38-19-24(21-40-41-31(5,6)7)33-30(35)36-20-29-27-15-10-8-13-25(27)26-14-9-11-16-28(26)29;1-17(2)31(18(3)4)38(34-13-11-12-28)37-20-14-22(27)35-21(20)15-29-23(32)19(16-39-40-26(8,9)10)30-24(33)36-25(5,6)7/h8-11,13-16,22-24,29H,12,18-21H2,1-7H3,(H,33,35);17-22H,11,13-16H2,1-10H3,(H,29,32)(H,30,33)
InChIKeyNVRHQWAQJWWFJH-UHFFFAOYSA-N
MW1236.43 g/mol
LogP13.49
Rot. Bonds30

About CID 159135242

CID 159135242 (PubChem CID 159135242) has the molecular formula C57H92BN7O10P2S4 and a molecular weight of 1236.43 g/mol.

Molecular Properties

Compound NameCID 159135242
PubChem CID159135242
Molecular FormulaC57H92BN7O10P2S4
Molecular Weight1236.43 g/mol
Exact Mass1235.54
IUPAC Name—
SMILESCC(C)N(C(C)C)P(OCCC#N)OCC(CSSC(C)(C)C)NC(=O)OCC1c2ccccc2-c2ccccc21.[B]C1CC(OP(OCCC#N)N(C(C)C)C(C)C)C(CNC(=O)C(CSSC(C)(C)C)NC(=O)OC(C)(C)C)O1
InChIInChI=1S/C31H44N3O4PS2.C26H48BN4O6PS2/c1-22(2)34(23(3)4)39(37-18-12-17-32)38-19-24(21-40-41-31(5,6)7)33-30(35)36-20-29-27-15-10-8-13-25(27)26-14-9-11-16-28(26)29;1-17(2)31(18(3)4)38(34-13-11-12-28)37-20-14-22(27)35-21(20)15-29-23(32)19(16-39-40-26(8,9)10)30-24(33)36-25(5,6)7/h8-11,13-16,22-24,29H,12,18-21H2,1-7H3,(H,33,35);17-22H,11,13-16H2,1-10H3,(H,29,32)(H,30,33)
InChIKeyNVRHQWAQJWWFJH-UHFFFAOYSA-N
XLogP13.49
TPSA205.97 Ų
H-Bond Donors3
H-Bond Acceptors18
Rotatable Bonds30
Heavy Atoms81
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001236.43
LogP ≤ 513.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

9H-fluoren-9-ylmethyl 2-amino-3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxypropanoate
CID 54069031
methyl (2R)-2-[[(2S,3S,6R)-6-[[[(2S)-3-(tert-butyldisulfanyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]methyl]-3-hydroxyoxane-2-carbonyl]amino]-4-methylpentanoate
CID 12021141
(2R)-3-[[(2R)-3-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]disulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 11377525
tert-butyl N-[2-[[3-[3-[tert-butyl(diphenyl)silyl]oxypropylamino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-oxopropoxy]-prop-2-enoxyphosphoryl]oxyethyl]carbamate;tert-butyl N-[2-[[di(propan-2-yl)amino]-prop-2-enoxyphosphanyl]oxyethyl]carbamate;9H-fluoren-9-ylmethyl N-[1-[3-[tert-butyl(diphenyl)silyl]oxypropylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate
CID 158301486
9H-fluoren-9-ylmethyl N-[[(1R,3S,4S,7S)-1-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-7-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-2,5-dioxabicyclo[2.2.1]heptan-3-yl]methyl]carbamate
CID 11564204
(3-methyloxetan-3-yl)methyl 3-(tert-butyldisulfanyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate
CID 75220938
2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]propanoic acid
CID 155821822
(2R,3R)-3-[[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylpentanoyl]amino]methyl]oxolane-2-carboxylic acid
CID 178198996
bis(acetonitrile);6-aminohexanoic acid;3-(tert-butyldisulfanyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid;6-[[3-(tert-butyldisulfanyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]hexanoic acid;2-[6-[[3-(tert-butyldisulfanyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]hexanoylamino]butanedioic acid;(2,5-dioxopyrrolidin-1-yl) 3-(tert-butyldisulfanyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate;(2,5-dioxopyrrolidin-1-yl) 6-[[3-(tert-butyldisulfanyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]hexanoate;2-[6-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-sulfanylpropanoyl]amino]hexanoylamino]butanedioic acid
CID 159029787
9H-fluoren-9-ylmethyl N-[(2S)-1,4-bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-1,4-dioxobutan-2-yl]carbamate
CID 71050746
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
CID 7018222
2-[6-[[3-(tert-butyldisulfanyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]hexanoylamino]butanedioic acid;2-[6-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-sulfanylpropanoyl]amino]hexanoylamino]butanedioic acid;methane
CID 158101059

Frequently Asked Questions

What is the IUPAC name of CID 159135242?
The IUPAC name of CID 159135242 (CID 159135242) is not available.
What is the SMILES notation for CID 159135242?
The canonical SMILES for CID 159135242 is CC(C)N(C(C)C)P(OCCC#N)OCC(CSSC(C)(C)C)NC(=O)OCC1c2ccccc2-c2ccccc21.[B]C1CC(OP(OCCC#N)N(C(C)C)C(C)C)C(CNC(=O)C(CSSC(C)(C)C)NC(=O)OC(C)(C)C)O1.
What is the InChIKey of CID 159135242?
The InChIKey is NVRHQWAQJWWFJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H44N3O4PS2.C26H48BN4O6PS2/c1-22(2)34(23(3)4)39(37-18-12-17-32)38-19-24(21-40-41-31(5,6)7)33-30(35)36-20-29-27-15-10-8-13-25(27)26-14-9-11-16-28(26)29;1-17(2)31(18(3)4)38(34-13-11-12-28)37-20-14-22(27)35-21(20)15-29-23(32)19(16-39-40-26(8,9)10)30-24(33)36-25(5,6)7/h8-11,13-16,22-24,29H,12,18-21H2,1-7H3,(H,33,35);17-22H,11,13-16H2,1-10H3,(H,29,32)(H,30,33).
What are the key properties of CID 159135242?
CID 159135242 has a molecular weight of 1236.43 g/mol, XLogP of 13.49, 30 rotatable bonds, 3 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159135242 is sourced from PubChem (CID 159135242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).