CID 165011823

C53H73B10N4O14P3S — CID 165011823

IUPAC—
SMILES[B]B=S(=B[B])(CC(=O)CCC(NC(=O)CCC(NC(=O)OCC1c2ccccc2-c2ccccc21)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/C53H73B10N4O14P3S/c1-53(2,3)81-51(76)46(67-52(77)80-29-43-41-13-9-7-11-39(41)40-12-8-10-14-42(40)43)21-22-48(73)65-45(20-18-37(70)33-85(61-54,62-55)63(56)57)50(75)64-23-24-78-25-26-79-28-38(71)27-34(15-16-35(68)30-82(4)58)49(74)66-44(47(72)32-84(6)60)19-17-36(69)31-83(5)59/h7-14,34,43-46H,15-33H2,1-6H3,(H,64,75)(H,65,73)(H,66,74)(H,67,77)
InChIKeyBFSFAWPOIBHAKU-UHFFFAOYSA-N
MW1223.29 g/mol
LogP2.44
Rot. Bonds40

About CID 165011823

CID 165011823 (PubChem CID 165011823) has the molecular formula C53H73B10N4O14P3S and a molecular weight of 1223.29 g/mol.

Molecular Properties

Compound NameCID 165011823
PubChem CID165011823
Molecular FormulaC53H73B10N4O14P3S
Molecular Weight1223.29 g/mol
Exact Mass1224.50
IUPAC Name—
SMILES[B]B=S(=B[B])(CC(=O)CCC(NC(=O)CCC(NC(=O)OCC1c2ccccc2-c2ccccc21)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/C53H73B10N4O14P3S/c1-53(2,3)81-51(76)46(67-52(77)80-29-43-41-13-9-7-11-39(41)40-12-8-10-14-42(40)43)21-22-48(73)65-45(20-18-37(70)33-85(61-54,62-55)63(56)57)50(75)64-23-24-78-25-26-79-28-38(71)27-34(15-16-35(68)30-82(4)58)49(74)66-44(47(72)32-84(6)60)19-17-36(69)31-83(5)59/h7-14,34,43-46H,15-33H2,1-6H3,(H,64,75)(H,65,73)(H,66,74)(H,67,77)
InChIKeyBFSFAWPOIBHAKU-UHFFFAOYSA-N
XLogP2.44
TPSA255.74 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds40
Heavy Atoms85
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001223.29
LogP ≤ 52.44
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

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'}

Analyze CID 165011823 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

CID 165082892
CID 165082892
tert-butyl (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxo-5-[2-[2-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]pentanoate
CID 122696603
tert-butyl (4S)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-5-oxopentanoate
CID 164586457
tert-butyl (4S)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[2-(2-methoxyethoxy)ethylamino]-5-oxopentanoate
CID 171466792
tert-butyl (4S)-4-[3-[2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy]ethoxy]propanoylamino]-5-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethylamino]-5-oxopentanoate
CID 164586428
ditert-butyl 2-[[2-[[5-[[2-[[1,5-bis[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]amino]-2-oxoethyl]amino]-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxopentanoyl]amino]acetyl]amino]pentanedioate
CID 167423902
tert-butyl (2S)-5-[2-[2-[2-[2-[2-[2-[3-[[1,3-bis(prop-2-ynoxy)-2-(prop-2-ynoxymethyl)propan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxopentanoate
CID 139509425
CID 165082988
CID 165082988
(2S)-6-[[(2S)-2,5-bis[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]pentanoyl]amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoic acid
CID 171569386
tert-butyl (4S)-4-[3-[2-[4-(9H-fluoren-9-ylmethoxy)-4-oxobutoxy]ethoxy]propanoylamino]-5-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethylamino]-5-oxopentanoate
CID 167610436
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 18-[[6-[3-[2-[2-[3-[2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy]ethoxy]propanoylamino]ethoxy]ethoxy]propanoylamino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]amino]-18-oxooctadecanoate
CID 135285152

Frequently Asked Questions

What is the IUPAC name of CID 165011823?
The IUPAC name of CID 165011823 (CID 165011823) is not available.
What is the SMILES notation for CID 165011823?
The canonical SMILES for CID 165011823 is [B]B=S(=B[B])(CC(=O)CCC(NC(=O)CCC(NC(=O)OCC1c2ccccc2-c2ccccc21)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 165011823?
The InChIKey is BFSFAWPOIBHAKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H73B10N4O14P3S/c1-53(2,3)81-51(76)46(67-52(77)80-29-43-41-13-9-7-11-39(41)40-12-8-10-14-42(40)43)21-22-48(73)65-45(20-18-37(70)33-85(61-54,62-55)63(56)57)50(75)64-23-24-78-25-26-79-28-38(71)27-34(15-16-35(68)30-82(4)58)49(74)66-44(47(72)32-84(6)60)19-17-36(69)31-83(5)59/h7-14,34,43-46H,15-33H2,1-6H3,(H,64,75)(H,65,73)(H,66,74)(H,67,77).
What are the key properties of CID 165011823?
CID 165011823 has a molecular weight of 1223.29 g/mol, XLogP of 2.44, 40 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for CID 165011823 is sourced from PubChem (CID 165011823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).