CID 165016358

C43H50BN2O9P — CID 165016358

IUPAC—
SMILES[B]P(C)C(=O)CNC(=O)C(CC(=O)C(Cc1ccccc1)NC(=O)CCC(=O)CCC(CC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O)CC(C)C
InChIInChI=1S/C43H50BN2O9P/c1-27(2)21-30(42(52)45-25-41(51)56(3)44)23-38(48)37(22-28-11-5-4-6-12-28)46-39(49)20-19-31(47)18-17-29(43(53)54)24-40(50)55-26-36-34-15-9-7-13-32(34)33-14-8-10-16-35(33)36/h4-16,27,29-30,36-37H,17-26H2,1-3H3,(H,45,52)(H,46,49)(H,53,54)
InChIKeyAVSRCSIPOKUMJG-UHFFFAOYSA-N
MW780.66 g/mol
LogP5.75
Rot. Bonds23

About CID 165016358

CID 165016358 (PubChem CID 165016358) has the molecular formula C43H50BN2O9P and a molecular weight of 780.66 g/mol.

Molecular Properties

Compound NameCID 165016358
PubChem CID165016358
Molecular FormulaC43H50BN2O9P
Molecular Weight780.66 g/mol
Exact Mass780.33
IUPAC Name—
SMILES[B]P(C)C(=O)CNC(=O)C(CC(=O)C(Cc1ccccc1)NC(=O)CCC(=O)CCC(CC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O)CC(C)C
InChIInChI=1S/C43H50BN2O9P/c1-27(2)21-30(42(52)45-25-41(51)56(3)44)23-38(48)37(22-28-11-5-4-6-12-28)46-39(49)20-19-31(47)18-17-29(43(53)54)24-40(50)55-26-36-34-15-9-7-13-32(34)33-14-8-10-16-35(33)36/h4-16,27,29-30,36-37H,17-26H2,1-3H3,(H,45,52)(H,46,49)(H,53,54)
InChIKeyAVSRCSIPOKUMJG-UHFFFAOYSA-N
XLogP5.75
TPSA173.01 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds23
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500780.66
LogP ≤ 55.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

CID 165080344
CID 165080344
2-[2-(9H-fluoren-9-ylmethoxy)-2-oxoethyl]-4-methylpentanoic acid
CID 58273355
2-benzyl-5-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-6-phenylhexanoic acid
CID 58061618
CID 165082988
CID 165082988
(2R,5S)-5-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-4-oxo-6-phenylhexanoic acid
CID 158609147
(3R)-3-[[2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-4-methylpentanoyl]amino]butanoic acid
CID 165498207
methyl (5S)-5-[[(2R)-2-benzyl-4-(9H-fluoren-9-ylmethoxy)-4-oxobutanoyl]amino]-7-methyl-4-oxo-2-phenylsulfanyloctanoate
CID 58572221
9H-fluoren-9-ylmethyl N-[6-[(1-amino-1-oxopropan-2-yl)amino]-5-benzyl-3,6-dioxo-1-phenylhexan-2-yl]carbamate
CID 163737843
2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]-3-phenylpropanoic acid
CID 14259874
(2S)-2-[[(2S)-5-amino-2-[[2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]acetyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoic acid
CID 99936347
(2R)-2-[[2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]acetyl]amino]-3-phenylpropanoic acid
CID 162640819
1-O-tert-butyl 4-O-(9H-fluoren-9-ylmethyl) 2-[3-oxo-3-[(2-oxo-2-phenylmethoxyethyl)amino]propyl]butanedioate
CID 165053014

Frequently Asked Questions

What is the IUPAC name of CID 165016358?
The IUPAC name of CID 165016358 (CID 165016358) is not available.
What is the SMILES notation for CID 165016358?
The canonical SMILES for CID 165016358 is [B]P(C)C(=O)CNC(=O)C(CC(=O)C(Cc1ccccc1)NC(=O)CCC(=O)CCC(CC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O)CC(C)C.
What is the InChIKey of CID 165016358?
The InChIKey is AVSRCSIPOKUMJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H50BN2O9P/c1-27(2)21-30(42(52)45-25-41(51)56(3)44)23-38(48)37(22-28-11-5-4-6-12-28)46-39(49)20-19-31(47)18-17-29(43(53)54)24-40(50)55-26-36-34-15-9-7-13-32(34)33-14-8-10-16-35(33)36/h4-16,27,29-30,36-37H,17-26H2,1-3H3,(H,45,52)(H,46,49)(H,53,54).
What are the key properties of CID 165016358?
CID 165016358 has a molecular weight of 780.66 g/mol, XLogP of 5.75, 23 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 165016358 is sourced from PubChem (CID 165016358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).