(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

C39H39N3O6 — CID 162026689

IUPAC(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
SMILESCc1cc(C(=O)C[C@@H](C)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)C[C@@H](Cc2ccccc2)C(=O)C(=O)CCc2ccccc2)no1
InChIInChI=1S/C39H39N3O6/c1-25(19-36(44)34-20-26(2)48-42-34)39(47)41-33(22-30-24-40-32-16-10-9-15-31(30)32)37(45)23-29(21-28-13-7-4-8-14-28)38(46)35(43)18-17-27-11-5-3-6-12-27/h3-16,20,24-25,29,33,40H,17-19,21-23H2,1-2H3,(H,41,47)/t25-,29-,33+/m1/s1
InChIKeyYVLWVYXAYPHDGM-NPPOLANGSA-N
MW645.76 g/mol
LogP5.99
Rot. Bonds17

About (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

(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 (PubChem CID 162026689) has the molecular formula C39H39N3O6 and a molecular weight of 645.76 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]-2-methyl-4-(5-methyl-1,2-oxazol-3-yl)-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]-2-methyl-4-(5-methyl-1,2-oxazol-3-yl)-4-oxobutanamide
PubChem CID162026689
Molecular FormulaC39H39N3O6
Molecular Weight645.76 g/mol
Exact Mass645.28
IUPAC Name(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
SMILESCc1cc(C(=O)C[C@@H](C)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)C[C@@H](Cc2ccccc2)C(=O)C(=O)CCc2ccccc2)no1
InChIInChI=1S/C39H39N3O6/c1-25(19-36(44)34-20-26(2)48-42-34)39(47)41-33(22-30-24-40-32-16-10-9-15-31(30)32)37(45)23-29(21-28-13-7-4-8-14-28)38(46)35(43)18-17-27-11-5-3-6-12-27/h3-16,20,24-25,29,33,40H,17-19,21-23H2,1-2H3,(H,41,47)/t25-,29-,33+/m1/s1
InChIKeyYVLWVYXAYPHDGM-NPPOLANGSA-N
XLogP5.99
TPSA139.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500645.76
LogP ≤ 55.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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]-4-(2,3-dihydro-1H-inden-2-yl)-2-methyl-4-oxobutanamide
CID 160909803
(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-[1-(1H-indol-3-yl)propan-2-yl]-3-phenylpropanamide
CID 142880124
(2S)-2-[[(2S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoic acid
CID 145458227
2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]butanedioic acid
CID 18750630
3-(1H-indol-3-yl)-2-(2-methylpropanoylamino)propanoic acid
CID 582733
2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]acetic acid
CID 19941123
3-(1H-indol-3-yl)-2-[(2-phenoxyacetyl)amino]-N-(2-phenylethyl)propanamide
CID 42701396
(2R)-3-(1H-indol-3-yl)-2-[[(2R)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoate
CID 86308240
(2S)-3-(1H-indol-3-yl)-2-(3-phenylpropanoylamino)-N-pyridin-4-ylpropanamide
CID 72703895
(2R)-2-amino-3-(1H-indol-3-yl)-N-(5-methyl-1,2-oxazol-3-yl)propanamide
CID 104910728

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]-2-methyl-4-(5-methyl-1,2-oxazol-3-yl)-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]-2-methyl-4-(5-methyl-1,2-oxazol-3-yl)-4-oxobutanamide (CID 162026689) is (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.
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]-2-methyl-4-(5-methyl-1,2-oxazol-3-yl)-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]-2-methyl-4-(5-methyl-1,2-oxazol-3-yl)-4-oxobutanamide is Cc1cc(C(=O)C[C@@H](C)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)C[C@@H](Cc2ccccc2)C(=O)C(=O)CCc2ccccc2)no1.
What is the InChIKey of (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?
The InChIKey is YVLWVYXAYPHDGM-NPPOLANGSA-N. The full InChI is InChI=1S/C39H39N3O6/c1-25(19-36(44)34-20-26(2)48-42-34)39(47)41-33(22-30-24-40-32-16-10-9-15-31(30)32)37(45)23-29(21-28-13-7-4-8-14-28)38(46)35(43)18-17-27-11-5-3-6-12-27/h3-16,20,24-25,29,33,40H,17-19,21-23H2,1-2H3,(H,41,47)/t25-,29-,33+/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]-2-methyl-4-(5-methyl-1,2-oxazol-3-yl)-4-oxobutanamide?
(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 has a molecular weight of 645.76 g/mol, XLogP of 5.99, 17 rotatable bonds, 2 hydrogen bond donors, and 7 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]-2-methyl-4-(5-methyl-1,2-oxazol-3-yl)-4-oxobutanamide is sourced from PubChem (CID 162026689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).