CID 59986384

C41H52BN6O3 — CID 59986384

IUPAC—
SMILESCC(C)[C@H](NC(=O)c1ccc2ccccc2n1)C(=O)N[C@H](CCN1CC[C@@H]([B]Cc2cccnc2)C[C@H]1C(=O)NC(C)(C)C)Cc1ccccc1
InChIInChI=1S/C41H52BN6O3/c1-28(2)37(46-38(49)35-18-17-31-15-9-10-16-34(31)45-35)40(51)44-33(24-29-12-7-6-8-13-29)20-23-48-22-19-32(42-26-30-14-11-21-43-27-30)25-36(48)39(50)47-41(3,4)5/h6-18,21,27-28,32-33,36-37H,19-20,22-26H2,1-5H3,(H,44,51)(H,46,49)(H,47,50)/t32-,33-,36+,37+/m1/s1
InChIKeyUFPXQFSXZBBJQR-OMNWBGIJSA-N
MW687.72 g/mol
LogP5.57
Rot. Bonds14

About CID 59986384

CID 59986384 (PubChem CID 59986384) has the molecular formula C41H52BN6O3 and a molecular weight of 687.72 g/mol.

Molecular Properties

Compound NameCID 59986384
PubChem CID59986384
Molecular FormulaC41H52BN6O3
Molecular Weight687.72 g/mol
Exact Mass687.42
IUPAC Name—
SMILESCC(C)[C@H](NC(=O)c1ccc2ccccc2n1)C(=O)N[C@H](CCN1CC[C@@H]([B]Cc2cccnc2)C[C@H]1C(=O)NC(C)(C)C)Cc1ccccc1
InChIInChI=1S/C41H52BN6O3/c1-28(2)37(46-38(49)35-18-17-31-15-9-10-16-34(31)45-35)40(51)44-33(24-29-12-7-6-8-13-29)20-23-48-22-19-32(42-26-30-14-11-21-43-27-30)25-36(48)39(50)47-41(3,4)5/h6-18,21,27-28,32-33,36-37H,19-20,22-26H2,1-5H3,(H,44,51)(H,46,49)(H,47,50)/t32-,33-,36+,37+/m1/s1
InChIKeyUFPXQFSXZBBJQR-OMNWBGIJSA-N
XLogP5.57
TPSA116.32 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500687.72
LogP ≤ 55.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[(2S)-1-[[(2S,3R)-4-[(2S,4R)-2-(tert-butylcarbamoyl)-4-phenylsulfanylpiperidin-1-yl]-3-hydroxy-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]quinoline-2-carboxamide
CID 503185
N-[(2S)-1-[[(2S,3R)-4-[(4R)-2-(tert-butylcarbamoyl)-4-(pyridin-2-ylmethylsulfanyl)piperidin-1-yl]-3-hydroxy-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]quinoline-2-carboxamide
CID 70091468
N-[(2S)-1-[[4-[2-(tert-butylcarbamoyl)-4-(4-fluorophenoxy)piperidin-1-yl]-3-hydroxy-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]quinoline-2-carboxamide
CID 70092011
N-[(2S)-1-[[(2S,3R)-4-[(2S,4R)-2-(tert-butylcarbamoyl)-4-(pyridin-2-ylmethoxy)piperidin-1-yl]-3-hydroxy-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]quinoline-2-carboxamide
CID 503206
N-[(2S)-1-[[(2S,3R)-4-[(4R)-2-(tert-butylcarbamoyl)-4-(4-methylpyrimidin-2-yl)sulfanylpiperidin-1-yl]-3-hydroxy-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]quinoline-2-carboxamide
CID 70091059
N-tert-butyl-N-[2-[[(2S,3R)-4-[(4R)-2-(tert-butylcarbamoyl)-4-(pyridin-3-ylmethylsulfanyl)piperidin-1-yl]-3-hydroxy-1-phenylbutan-2-yl]amino]-2-oxoethyl]quinoline-2-carboxamide
CID 70092160
N-[1-[[(2S,3R)-4-[(4R)-2-(tert-butylcarbamoyl)-4-phenylsulfanylpiperidin-1-yl]-3-hydroxy-1-phenylbutan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]quinoline-2-carboxamide
CID 139633056
(4R)-N-tert-butyl-3-[(2S,3S)-2-hydroxy-3-[[(2S)-3-methyl-2-(quinoline-2-carbonylamino)butanoyl]amino]-4-phenylbutanoyl]-5-methylidene-1,3-thiazolidine-4-carboxamide
CID 89172146
N-[1-[[4-[3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-hydroxy-1-phenylbutan-2-yl]amino]-1,4-dioxopentan-2-yl]quinoline-2-carboxamide
CID 21029466
[(2R,3S)-1-[(3S,4aS,8aS)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-[[(2S)-4-amino-4-oxo-2-(quinoline-2-carbonylamino)butanoyl]amino]-4-phenylbutan-2-yl] (2R)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-methylbutanoate
CID 171358535
(2R)-N-[(2S,3S)-4-[(3S,4aS,8aS)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-hydroxy-1-phenylbutan-2-yl]-2-(quinoline-2-carbonylamino)butanediamide
CID 124587484
N-[(3S,6R,7S)-8-[(3S,4aS,8aS)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-1-amino-6-benzyl-7-hydroxy-1,4-dioxooctan-3-yl]quinoline-2-carboxamide
CID 158886552

Frequently Asked Questions

What is the IUPAC name of CID 59986384?
The IUPAC name of CID 59986384 (CID 59986384) is not available.
What is the SMILES notation for CID 59986384?
The canonical SMILES for CID 59986384 is CC(C)[C@H](NC(=O)c1ccc2ccccc2n1)C(=O)N[C@H](CCN1CC[C@@H]([B]Cc2cccnc2)C[C@H]1C(=O)NC(C)(C)C)Cc1ccccc1.
What is the InChIKey of CID 59986384?
The InChIKey is UFPXQFSXZBBJQR-OMNWBGIJSA-N. The full InChI is InChI=1S/C41H52BN6O3/c1-28(2)37(46-38(49)35-18-17-31-15-9-10-16-34(31)45-35)40(51)44-33(24-29-12-7-6-8-13-29)20-23-48-22-19-32(42-26-30-14-11-21-43-27-30)25-36(48)39(50)47-41(3,4)5/h6-18,21,27-28,32-33,36-37H,19-20,22-26H2,1-5H3,(H,44,51)(H,46,49)(H,47,50)/t32-,33-,36+,37+/m1/s1.
What are the key properties of CID 59986384?
CID 59986384 has a molecular weight of 687.72 g/mol, XLogP of 5.57, 14 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 59986384 is sourced from PubChem (CID 59986384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).