(2R)-N-[(2S,5R)-5-benzyl-1-(1H-indol-3-yl)-3,6,7-trioxo-9-phenylnonan-2-yl]-4-(2,3-dihydro-1H-inden-2-yl)-2-methyl-4-oxobutanamide

C44H44N2O5 — CID 160909803

IUPAC(2R)-N-[(2S,5R)-5-benzyl-1-(1H-indol-3-yl)-3,6,7-trioxo-9-phenylnonan-2-yl]-4-(2,3-dihydro-1H-inden-2-yl)-2-methyl-4-oxobutanamide
SMILESC[C@H](CC(=O)C1Cc2ccccc2C1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)C[C@@H](Cc1ccccc1)C(=O)C(=O)CCc1ccccc1
InChIInChI=1S/C44H44N2O5/c1-29(22-41(48)34-24-32-16-8-9-17-33(32)25-34)44(51)46-39(26-36-28-45-38-19-11-10-18-37(36)38)42(49)27-35(23-31-14-6-3-7-15-31)43(50)40(47)21-20-30-12-4-2-5-13-30/h2-19,28-29,34-35,39,45H,20-27H2,1H3,(H,46,51)/t29-,35-,39+/m1/s1
InChIKeySQPVSNXSAPNWDH-GPNSXGLGSA-N
MW680.85 g/mol
LogP6.79
Rot. Bonds17

About (2R)-N-[(2S,5R)-5-benzyl-1-(1H-indol-3-yl)-3,6,7-trioxo-9-phenylnonan-2-yl]-4-(2,3-dihydro-1H-inden-2-yl)-2-methyl-4-oxobutanamide

(2R)-N-[(2S,5R)-5-benzyl-1-(1H-indol-3-yl)-3,6,7-trioxo-9-phenylnonan-2-yl]-4-(2,3-dihydro-1H-inden-2-yl)-2-methyl-4-oxobutanamide (PubChem CID 160909803) has the molecular formula C44H44N2O5 and a molecular weight of 680.85 g/mol. Its IUPAC name is (2R)-N-[(2S,5R)-5-benzyl-1-(1H-indol-3-yl)-3,6,7-trioxo-9-phenylnonan-2-yl]-4-(2,3-dihydro-1H-inden-2-yl)-2-methyl-4-oxobutanamide.

Molecular Properties

Compound Name(2R)-N-[(2S,5R)-5-benzyl-1-(1H-indol-3-yl)-3,6,7-trioxo-9-phenylnonan-2-yl]-4-(2,3-dihydro-1H-inden-2-yl)-2-methyl-4-oxobutanamide
PubChem CID160909803
Molecular FormulaC44H44N2O5
Molecular Weight680.85 g/mol
Exact Mass680.33
IUPAC Name(2R)-N-[(2S,5R)-5-benzyl-1-(1H-indol-3-yl)-3,6,7-trioxo-9-phenylnonan-2-yl]-4-(2,3-dihydro-1H-inden-2-yl)-2-methyl-4-oxobutanamide
SMILESC[C@H](CC(=O)C1Cc2ccccc2C1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)C[C@@H](Cc1ccccc1)C(=O)C(=O)CCc1ccccc1
InChIInChI=1S/C44H44N2O5/c1-29(22-41(48)34-24-32-16-8-9-17-33(32)25-34)44(51)46-39(26-36-28-45-38-19-11-10-18-37(36)38)42(49)27-35(23-31-14-6-3-7-15-31)43(50)40(47)21-20-30-12-4-2-5-13-30/h2-19,28-29,34-35,39,45H,20-27H2,1H3,(H,46,51)/t29-,35-,39+/m1/s1
InChIKeySQPVSNXSAPNWDH-GPNSXGLGSA-N
XLogP6.79
TPSA113.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500680.85
LogP ≤ 56.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2R)-N-[(2S,5R)-5-benzyl-1-(1H-indol-3-yl)-3,6,7-trioxo-9-phenylnonan-2-yl]-2-methyl-4-(5-methyl-1,2-oxazol-3-yl)-4-oxobutanamide
CID 162026689
(2R)-N-[(2S,5R)-5-butyl-1-(1H-indol-3-yl)-3,6,7-trioxo-9-phenylnonan-2-yl]-2-methyl-5-morpholin-4-yl-4-oxopentanamide
CID 149260690
(2S)-3-(1H-indol-3-yl)-2-(3-phenylpropanoylamino)-N-propan-2-ylpropanamide
CID 110286296
N-(2,3-dihydro-1H-inden-2-yl)-3-(1H-indol-3-yl)-2-methylpropanamide
CID 70208719
N-[1-(1H-indol-3-yl)propan-2-yl]-3-phenylpropanamide
CID 142880124
3-(1H-indol-3-yl)-2-(2-methylpropanoylamino)propanoic acid
CID 582733
2-[(2-amino-3-phenylpropanoyl)amino]-3-(1H-indol-3-yl)propanoic acid
CID 174791957
N-[5-(cyclopentylmethyl)-1-(1H-indol-3-yl)-6-(2-methyloxiran-2-yl)-3,6-dioxohexan-2-yl]-2-methyl-4-(3-methyl-1H-inden-2-yl)-4-oxobutanamide
CID 158010511
(3R)-3-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]carbamoyl]-5-methylhexanoic acid
CID 54003388
3-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]carbamoyl]-5-methylhexanoic acid
CID 54003387
3-(2-aminopropanoylamino)-4-[[1-[(1-carboxy-2-phenylethyl)amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
CID 18234127
2-[2-[[2-(2-aminopropanoylamino)-3-(1H-indol-3-yl)propanoyl]amino]propanoylamino]-3-phenylpropanoic acid
CID 18239341

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(2S,5R)-5-benzyl-1-(1H-indol-3-yl)-3,6,7-trioxo-9-phenylnonan-2-yl]-4-(2,3-dihydro-1H-inden-2-yl)-2-methyl-4-oxobutanamide?
The IUPAC name of (2R)-N-[(2S,5R)-5-benzyl-1-(1H-indol-3-yl)-3,6,7-trioxo-9-phenylnonan-2-yl]-4-(2,3-dihydro-1H-inden-2-yl)-2-methyl-4-oxobutanamide (CID 160909803) is (2R)-N-[(2S,5R)-5-benzyl-1-(1H-indol-3-yl)-3,6,7-trioxo-9-phenylnonan-2-yl]-4-(2,3-dihydro-1H-inden-2-yl)-2-methyl-4-oxobutanamide.
What is the SMILES notation for (2R)-N-[(2S,5R)-5-benzyl-1-(1H-indol-3-yl)-3,6,7-trioxo-9-phenylnonan-2-yl]-4-(2,3-dihydro-1H-inden-2-yl)-2-methyl-4-oxobutanamide?
The canonical SMILES for (2R)-N-[(2S,5R)-5-benzyl-1-(1H-indol-3-yl)-3,6,7-trioxo-9-phenylnonan-2-yl]-4-(2,3-dihydro-1H-inden-2-yl)-2-methyl-4-oxobutanamide is C[C@H](CC(=O)C1Cc2ccccc2C1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)C[C@@H](Cc1ccccc1)C(=O)C(=O)CCc1ccccc1.
What is the InChIKey of (2R)-N-[(2S,5R)-5-benzyl-1-(1H-indol-3-yl)-3,6,7-trioxo-9-phenylnonan-2-yl]-4-(2,3-dihydro-1H-inden-2-yl)-2-methyl-4-oxobutanamide?
The InChIKey is SQPVSNXSAPNWDH-GPNSXGLGSA-N. The full InChI is InChI=1S/C44H44N2O5/c1-29(22-41(48)34-24-32-16-8-9-17-33(32)25-34)44(51)46-39(26-36-28-45-38-19-11-10-18-37(36)38)42(49)27-35(23-31-14-6-3-7-15-31)43(50)40(47)21-20-30-12-4-2-5-13-30/h2-19,28-29,34-35,39,45H,20-27H2,1H3,(H,46,51)/t29-,35-,39+/m1/s1.
What are the key properties of (2R)-N-[(2S,5R)-5-benzyl-1-(1H-indol-3-yl)-3,6,7-trioxo-9-phenylnonan-2-yl]-4-(2,3-dihydro-1H-inden-2-yl)-2-methyl-4-oxobutanamide?
(2R)-N-[(2S,5R)-5-benzyl-1-(1H-indol-3-yl)-3,6,7-trioxo-9-phenylnonan-2-yl]-4-(2,3-dihydro-1H-inden-2-yl)-2-methyl-4-oxobutanamide has a molecular weight of 680.85 g/mol, XLogP of 6.79, 17 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[(2S,5R)-5-benzyl-1-(1H-indol-3-yl)-3,6,7-trioxo-9-phenylnonan-2-yl]-4-(2,3-dihydro-1H-inden-2-yl)-2-methyl-4-oxobutanamide is sourced from PubChem (CID 160909803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).