CID 165082892

C44H73B10N4O14P3S — CID 165082892

IUPAC—
SMILES[B]B=S(=B[B])(CC(=O)CCC(NC(=O)CCC(NCC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C(=O)NCCOCCOCC(=O)CC(CCC(=O)CP([B])C)C(=O)NC(CCC(=O)CP([B])C)C(=O)CP([B])C)B([B])[B]
InChIInChI=1S/C44H73B10N4O14P3S/c1-43(2,3)71-39(65)23-56-36(42(68)72-44(4,5)6)16-17-38(64)57-35(15-13-32(61)28-76(52-45,53-46)54(47)48)41(67)55-18-19-69-20-21-70-24-33(62)22-29(10-11-30(59)25-73(7)49)40(66)58-34(37(63)27-75(9)51)14-12-31(60)26-74(8)50/h29,34-36,56H,10-28H2,1-9H3,(H,55,67)(H,57,64)(H,58,66)
InChIKeyKSXHUBOZOBUWHS-UHFFFAOYSA-N
MW1115.19 g/mol
LogP-0.16
Rot. Bonds40

About CID 165082892

CID 165082892 (PubChem CID 165082892) has the molecular formula C44H73B10N4O14P3S and a molecular weight of 1115.19 g/mol.

Molecular Properties

Compound NameCID 165082892
PubChem CID165082892
Molecular FormulaC44H73B10N4O14P3S
Molecular Weight1115.19 g/mol
Exact Mass1116.50
IUPAC Name—
SMILES[B]B=S(=B[B])(CC(=O)CCC(NC(=O)CCC(NCC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C(=O)NCCOCCOCC(=O)CC(CCC(=O)CP([B])C)C(=O)NC(CCC(=O)CP([B])C)C(=O)CP([B])C)B([B])[B]
InChIInChI=1S/C44H73B10N4O14P3S/c1-43(2,3)71-39(65)23-56-36(42(68)72-44(4,5)6)16-17-38(64)57-35(15-13-32(61)28-76(52-45,53-46)54(47)48)41(67)55-18-19-69-20-21-70-24-33(62)22-29(10-11-30(59)25-73(7)49)40(66)58-34(37(63)27-75(9)51)14-12-31(60)26-74(8)50/h29,34-36,56H,10-28H2,1-9H3,(H,55,67)(H,57,64)(H,58,66)
InChIKeyKSXHUBOZOBUWHS-UHFFFAOYSA-N
XLogP-0.16
TPSA255.74 Ų
H-Bond Donors4
H-Bond Acceptors15
Rotatable Bonds40
Heavy Atoms76
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001115.19
LogP ≤ 5-0.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

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Related Compounds

CID 165011823
CID 165011823
CID 165036985
CID 165036985
tert-butyl 5-[2-[2-[4-[[1,5-bis(3,7-dioxononan-4-ylamino)-1,5-dioxopentan-2-yl]carbamoyl]-2,7-dioxo-7-[[3,8,12,17-tetraoxo-6,14-di(propanoyl)nonadecan-9-yl]amino]heptoxy]ethoxy]ethylamino]-2-methyl-5-oxopentanoate
CID 165040352
tert-butyl 7-acetyl-2-amino-10-[2-[2-[2-[(5,13-diacetyl-2,7,11,16-tetraoxoheptadecan-8-yl)amino]-2-oxoethoxy]ethoxy]ethylamino]-5,10-dioxodecanoate
CID 165017908
2-[3-[2-(2-aminoethoxy)ethoxy]-2-oxopropyl]-N-[1,5-bis(3,7-dioxononan-4-ylamino)-1,5-dioxopentan-2-yl]-N'-[3,8,12,17-tetraoxo-6,14-di(propanoyl)nonadecan-9-yl]pentanediamide
CID 164971902
2-[2-[5-[2-[2-[[(4S)-5-[(2-methylpropan-2-yl)oxy]-4-[[18-[(2-methylpropan-2-yl)oxy]-18-oxooctadecanoyl]amino]-5-oxopentanoyl]amino]ethoxy]ethoxy]-4-oxopentoxy]ethoxy]acetic acid
CID 152960114
tert-butyl 18-[[(2S)-5-[2-[2-[2-[2-[2-(2,2-dimethylpropoxy)ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-1-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]amino]-18-oxooctadecanoate
CID 168749270
2-[2-[2-[[2-[2-[2-[[(4S)-5-[(2-methylpropan-2-yl)oxy]-4-[[20-[(2-methylpropan-2-yl)oxy]-20-oxoicosanoyl]amino]-5-oxopentanoyl]amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetic acid
CID 86644529
tert-butyl (4S,7R)-7,11-bis[[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-4-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]oxyethoxy]ethoxy]ethylcarbamoyl]-6-oxoundecanoate
CID 152944153
tert-butyl 9-[9-[[(2S)-5-[2-[2-[2-[2-[2-(2-methoxy-2-oxoethoxy)ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-1-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]amino]-9-oxononoxy]nonanoate
CID 168721498
ditert-butyl 2-[[2-[[4-[[4-amino-5-[[1,5-bis[[2-[[1,5-bis[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]amino]-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]amino]-5-oxopentanoyl]amino]-5-[[2-[[1,5-bis[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]amino]-2-oxoethyl]amino]-5-oxopentanoyl]amino]acetyl]amino]pentanedioate
CID 166964506
tert-butyl 5-[2-(2-aminoethoxy)ethylamino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate;ethane
CID 145199356

Frequently Asked Questions

What is the IUPAC name of CID 165082892?
The IUPAC name of CID 165082892 (CID 165082892) is not available.
What is the SMILES notation for CID 165082892?
The canonical SMILES for CID 165082892 is [B]B=S(=B[B])(CC(=O)CCC(NC(=O)CCC(NCC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C(=O)NCCOCCOCC(=O)CC(CCC(=O)CP([B])C)C(=O)NC(CCC(=O)CP([B])C)C(=O)CP([B])C)B([B])[B].
What is the InChIKey of CID 165082892?
The InChIKey is KSXHUBOZOBUWHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H73B10N4O14P3S/c1-43(2,3)71-39(65)23-56-36(42(68)72-44(4,5)6)16-17-38(64)57-35(15-13-32(61)28-76(52-45,53-46)54(47)48)41(67)55-18-19-69-20-21-70-24-33(62)22-29(10-11-30(59)25-73(7)49)40(66)58-34(37(63)27-75(9)51)14-12-31(60)26-74(8)50/h29,34-36,56H,10-28H2,1-9H3,(H,55,67)(H,57,64)(H,58,66).
What are the key properties of CID 165082892?
CID 165082892 has a molecular weight of 1115.19 g/mol, XLogP of -0.16, 40 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for CID 165082892 is sourced from PubChem (CID 165082892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).