CID 87814520

C36H47N5O4Pb — CID 87814520

IUPAC—
SMILESCC(C)(C)NC(=O)[C@@H]1CN(Cc2cccnc2)CCN1C[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O.[Pb]
InChIInChI=1S/C36H47N5O4.Pb/c1-36(2,3)39-35(45)31-24-40(22-26-12-9-15-37-21-26)16-17-41(31)23-29(42)19-28(18-25-10-5-4-6-11-25)34(44)38-33-30-14-8-7-13-27(30)20-32(33)43;/h4-15,21,28-29,31-33,42-43H,16-20,22-24H2,1-3H3,(H,38,44)(H,39,45);/t28-,29+,31+,32-,33+;/m1./s1
InChIKeyAAHFTRFKQPNJQW-BDEHJDMKSA-N
MW821.00 g/mol
LogP2.49
Rot. Bonds11

About CID 87814520

CID 87814520 (PubChem CID 87814520) has the molecular formula C36H47N5O4Pb and a molecular weight of 821.00 g/mol.

Molecular Properties

Compound NameCID 87814520
PubChem CID87814520
Molecular FormulaC36H47N5O4Pb
Molecular Weight821.00 g/mol
Exact Mass821.34
IUPAC Name—
SMILESCC(C)(C)NC(=O)[C@@H]1CN(Cc2cccnc2)CCN1C[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O.[Pb]
InChIInChI=1S/C36H47N5O4.Pb/c1-36(2,3)39-35(45)31-24-40(22-26-12-9-15-37-21-26)16-17-41(31)23-29(42)19-28(18-25-10-5-4-6-11-25)34(44)38-33-30-14-8-7-13-27(30)20-32(33)43;/h4-15,21,28-29,31-33,42-43H,16-20,22-24H2,1-3H3,(H,38,44)(H,39,45);/t28-,29+,31+,32-,33+;/m1./s1
InChIKeyAAHFTRFKQPNJQW-BDEHJDMKSA-N
XLogP2.49
TPSA118.03 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500821.00
LogP ≤ 52.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

(2R)-1-[(2S,4R)-4-benzyl-2-hydroxy-5-[[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-oxopentyl]-N-tert-butyl-4-(pyridin-3-ylmethyl)piperazine-2-carboxamide
CID 58648987
(2S)-1-[(2S,4R)-4-benzyl-2-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-oxopentyl]-N-tert-butyl-4-(3-pyridinyl(113C)methyl)piperazine-2-carboxamide
CID 91971514
(2S)-1-[(2S,4R)-4-benzyl-2-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-oxopentyl]-N-tert-butyl-4-(pyridin-3-ylmethyl)piperazine-2-carboxamide;ethanesulfonic acid
CID 11456852
(2S)-N-tert-butyl-4-[(2,6-difluorophenyl)methyl]-1-[(2S,4R)-2-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-oxo-4-(pyridin-3-ylmethyl)pentyl]piperazine-2-carboxamide
CID 5481045
(2S)-1-[(2S,4R)-4-benzyl-2-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-oxopentyl]-N-(2-methylpropyl)-4-(pyridin-3-ylmethyl)piperazine-2-carboxamide
CID 16639401
(2S)-N-tert-butyl-1-[(2S,4R)-5-[[(1S,2R)-6-chloro-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-4-[(4-fluorophenyl)methyl]-2-hydroxy-5-oxopentyl]-4-(pyridin-3-ylmethyl)piperazine-2-carboxamide
CID 102005861
1-[4-benzyl-2-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-oxopentyl]-N-tert-butyl-4-[(2-methyl-1,3-thiazol-5-yl)methyl]piperazine-2-carboxamide
CID 67806113
(2S)-1-[(2S,4R)-4-benzyl-2-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-oxopentyl]-N-tert-butyl-4-[(5-phenyl-1,3-thiazol-2-yl)methyl]piperazine-2-carboxamide
CID 5480473
4-amino-1-[(2S,5S)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]pyrimidin-2-one;(2S)-1-[(2S,4S)-4-benzyl-2-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-oxopentyl]-N-tert-butyl-4-(pyridin-3-ylmethyl)piperazine-2-carboxamide
CID 23351710
4-[(3S)-4-[(2S,4R)-4-benzyl-2-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-oxopentyl]-3-(tert-butylcarbamoyl)piperazin-1-yl]butanoic acid
CID 71199247
(2S)-1-[(2S,4R)-4-[[(1S,2R)-6-bromo-2-hydroxy-2,3-dihydro-1H-inden-1-yl]carbamoyl]-2-hydroxy-6-methylheptyl]-N-tert-butyl-4-(pyridin-3-ylmethyl)piperazine-2-carboxamide
CID 102005865
methyl 6-[[(3S)-4-[(2S,4R)-4-benzyl-2-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-oxopentyl]-3-(tert-butylcarbamoyl)piperazin-1-yl]methyl]pyridine-2-carboxylate
CID 71199286

Frequently Asked Questions

What is the IUPAC name of CID 87814520?
The IUPAC name of CID 87814520 (CID 87814520) is not available.
What is the SMILES notation for CID 87814520?
The canonical SMILES for CID 87814520 is CC(C)(C)NC(=O)[C@@H]1CN(Cc2cccnc2)CCN1C[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O.[Pb].
What is the InChIKey of CID 87814520?
The InChIKey is AAHFTRFKQPNJQW-BDEHJDMKSA-N. The full InChI is InChI=1S/C36H47N5O4.Pb/c1-36(2,3)39-35(45)31-24-40(22-26-12-9-15-37-21-26)16-17-41(31)23-29(42)19-28(18-25-10-5-4-6-11-25)34(44)38-33-30-14-8-7-13-27(30)20-32(33)43;/h4-15,21,28-29,31-33,42-43H,16-20,22-24H2,1-3H3,(H,38,44)(H,39,45);/t28-,29+,31+,32-,33+;/m1./s1.
What are the key properties of CID 87814520?
CID 87814520 has a molecular weight of 821.00 g/mol, XLogP of 2.49, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87814520 is sourced from PubChem (CID 87814520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).