(2R,6R)-2-benzyl-6-[2-[(3S)-2-[(2S)-2-[[(2S)-2-cyclohexyl-4-oxo-4-pyrazin-2-ylbutanoyl]amino]-3,3-dimethylbutanoyl]-3,4-dihydro-1H-isoquinolin-3-yl]-2-oxoethyl]-4,5-dioxononanoic acid

C47H58N4O8 — CID 158584814

IUPAC(2R,6R)-2-benzyl-6-[2-[(3S)-2-[(2S)-2-[[(2S)-2-cyclohexyl-4-oxo-4-pyrazin-2-ylbutanoyl]amino]-3,3-dimethylbutanoyl]-3,4-dihydro-1H-isoquinolin-3-yl]-2-oxoethyl]-4,5-dioxononanoic acid

SMILESCCC[C@H](CC(=O)[C@@H]1Cc2ccccc2CN1C(=O)[C@@H](NC(=O)[C@@H](CC(=O)c1cnccn1)C1CCCCC1)C(C)(C)C)C(=O)C(=O)C[C@@H](Cc1ccccc1)C(=O)O

InChIInChI=1S/C47H58N4O8/c1-5-14-33(42(55)41(54)26-35(46(58)59)23-30-15-8-6-9-16-30)25-40(53)38-24-32-19-12-13-20-34(32)29-51(38)45(57)43(47(2,3)4)50-44(56)36(31-17-10-7-11-18-31)27-39(52)37-28-48-21-22-49-37/h6,8-9,12-13,15-16,19-22,28,31,33,35-36,38,43H,5,7,10-11,14,17-18,23-27,29H2,1-4H3,(H,50,56)(H,58,59)/t33-,35-,36+,38+,43-/m1/s1

InChIKeyQKVBVORYBKWVLG-YPRSPVDSSA-N

MW807.00 g/mol

LogP6.58

Rot. Bonds19

About (2R,6R)-2-benzyl-6-[2-[(3S)-2-[(2S)-2-[[(2S)-2-cyclohexyl-4-oxo-4-pyrazin-2-ylbutanoyl]amino]-3,3-dimethylbutanoyl]-3,4-dihydro-1H-isoquinolin-3-yl]-2-oxoethyl]-4,5-dioxononanoic acid

(2R,6R)-2-benzyl-6-[2-[(3S)-2-[(2S)-2-[[(2S)-2-cyclohexyl-4-oxo-4-pyrazin-2-ylbutanoyl]amino]-3,3-dimethylbutanoyl]-3,4-dihydro-1H-isoquinolin-3-yl]-2-oxoethyl]-4,5-dioxononanoic acid (PubChem CID 158584814) has the molecular formula C47H58N4O8 and a molecular weight of 807.00 g/mol. Its IUPAC name is (2R,6R)-2-benzyl-6-[2-[(3S)-2-[(2S)-2-[[(2S)-2-cyclohexyl-4-oxo-4-pyrazin-2-ylbutanoyl]amino]-3,3-dimethylbutanoyl]-3,4-dihydro-1H-isoquinolin-3-yl]-2-oxoethyl]-4,5-dioxononanoic acid.

Molecular Properties

Compound Name	(2R,6R)-2-benzyl-6-[2-[(3S)-2-[(2S)-2-[[(2S)-2-cyclohexyl-4-oxo-4-pyrazin-2-ylbutanoyl]amino]-3,3-dimethylbutanoyl]-3,4-dihydro-1H-isoquinolin-3-yl]-2-oxoethyl]-4,5-dioxononanoic acid
PubChem CID	158584814
Molecular Formula	C47H58N4O8
Molecular Weight	807.00 g/mol
Exact Mass	806.43
IUPAC Name	(2R,6R)-2-benzyl-6-[2-[(3S)-2-[(2S)-2-[[(2S)-2-cyclohexyl-4-oxo-4-pyrazin-2-ylbutanoyl]amino]-3,3-dimethylbutanoyl]-3,4-dihydro-1H-isoquinolin-3-yl]-2-oxoethyl]-4,5-dioxononanoic acid
SMILES	CCC[C@H](CC(=O)[C@@H]1Cc2ccccc2CN1C(=O)[C@@H](NC(=O)[C@@H](CC(=O)c1cnccn1)C1CCCCC1)C(C)(C)C)C(=O)C(=O)C[C@@H](Cc1ccccc1)C(=O)O
InChI	InChI=1S/C47H58N4O8/c1-5-14-33(42(55)41(54)26-35(46(58)59)23-30-15-8-6-9-16-30)25-40(53)38-24-32-19-12-13-20-34(32)29-51(38)45(57)43(47(2,3)4)50-44(56)36(31-17-10-7-11-18-31)27-39(52)37-28-48-21-22-49-37/h6,8-9,12-13,15-16,19-22,28,31,33,35-36,38,43H,5,7,10-11,14,17-18,23-27,29H2,1-4H3,(H,50,56)(H,58,59)/t33-,35-,36+,38+,43-/m1/s1
InChIKey	QKVBVORYBKWVLG-YPRSPVDSSA-N
XLogP	6.58
TPSA	180.77 Å²
H-Bond Donors	2
H-Bond Acceptors	9
Rotatable Bonds	19
Heavy Atoms	59
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	807.00
LogP ≤ 5	6.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (2R,6R)-2-benzyl-6-[2-[(3S)-2-[(2S)-2-[[(2S)-2-cyclohexyl-4-oxo-4-pyrazin-2-ylbutanoyl]amino]-3,3-dimethylbutanoyl]-3,4-dihydro-1H-isoquinolin-3-yl]-2-oxoethyl]-4,5-dioxononanoic acid?

The IUPAC name of (2R,6R)-2-benzyl-6-[2-[(3S)-2-[(2S)-2-[[(2S)-2-cyclohexyl-4-oxo-4-pyrazin-2-ylbutanoyl]amino]-3,3-dimethylbutanoyl]-3,4-dihydro-1H-isoquinolin-3-yl]-2-oxoethyl]-4,5-dioxononanoic acid (CID 158584814) is (2R,6R)-2-benzyl-6-[2-[(3S)-2-[(2S)-2-[[(2S)-2-cyclohexyl-4-oxo-4-pyrazin-2-ylbutanoyl]amino]-3,3-dimethylbutanoyl]-3,4-dihydro-1H-isoquinolin-3-yl]-2-oxoethyl]-4,5-dioxononanoic acid.

What is the SMILES notation for (2R,6R)-2-benzyl-6-[2-[(3S)-2-[(2S)-2-[[(2S)-2-cyclohexyl-4-oxo-4-pyrazin-2-ylbutanoyl]amino]-3,3-dimethylbutanoyl]-3,4-dihydro-1H-isoquinolin-3-yl]-2-oxoethyl]-4,5-dioxononanoic acid?

The canonical SMILES for (2R,6R)-2-benzyl-6-[2-[(3S)-2-[(2S)-2-[[(2S)-2-cyclohexyl-4-oxo-4-pyrazin-2-ylbutanoyl]amino]-3,3-dimethylbutanoyl]-3,4-dihydro-1H-isoquinolin-3-yl]-2-oxoethyl]-4,5-dioxononanoic acid is CCC[C@H](CC(=O)[C@@H]1Cc2ccccc2CN1C(=O)[C@@H](NC(=O)[C@@H](CC(=O)c1cnccn1)C1CCCCC1)C(C)(C)C)C(=O)C(=O)C[C@@H](Cc1ccccc1)C(=O)O.

What is the InChIKey of (2R,6R)-2-benzyl-6-[2-[(3S)-2-[(2S)-2-[[(2S)-2-cyclohexyl-4-oxo-4-pyrazin-2-ylbutanoyl]amino]-3,3-dimethylbutanoyl]-3,4-dihydro-1H-isoquinolin-3-yl]-2-oxoethyl]-4,5-dioxononanoic acid?

The InChIKey is QKVBVORYBKWVLG-YPRSPVDSSA-N. The full InChI is InChI=1S/C47H58N4O8/c1-5-14-33(42(55)41(54)26-35(46(58)59)23-30-15-8-6-9-16-30)25-40(53)38-24-32-19-12-13-20-34(32)29-51(38)45(57)43(47(2,3)4)50-44(56)36(31-17-10-7-11-18-31)27-39(52)37-28-48-21-22-49-37/h6,8-9,12-13,15-16,19-22,28,31,33,35-36,38,43H,5,7,10-11,14,17-18,23-27,29H2,1-4H3,(H,50,56)(H,58,59)/t33-,35-,36+,38+,43-/m1/s1.

What are the key properties of (2R,6R)-2-benzyl-6-[2-[(3S)-2-[(2S)-2-[[(2S)-2-cyclohexyl-4-oxo-4-pyrazin-2-ylbutanoyl]amino]-3,3-dimethylbutanoyl]-3,4-dihydro-1H-isoquinolin-3-yl]-2-oxoethyl]-4,5-dioxononanoic acid?

(2R,6R)-2-benzyl-6-[2-[(3S)-2-[(2S)-2-[[(2S)-2-cyclohexyl-4-oxo-4-pyrazin-2-ylbutanoyl]amino]-3,3-dimethylbutanoyl]-3,4-dihydro-1H-isoquinolin-3-yl]-2-oxoethyl]-4,5-dioxononanoic acid has a molecular weight of 807.00 g/mol, XLogP of 6.58, 19 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,6R)-2-benzyl-6-[2-[(3S)-2-[(2S)-2-[[(2S)-2-cyclohexyl-4-oxo-4-pyrazin-2-ylbutanoyl]amino]-3,3-dimethylbutanoyl]-3,4-dihydro-1H-isoquinolin-3-yl]-2-oxoethyl]-4,5-dioxononanoic acid is sourced from PubChem (CID 158584814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).