(7S)-7-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-N-methyl-7-(5-naphthalen-2-yl-1H-imidazol-2-yl)heptanamide

C33H37N5O3 — CID 44574070

IUPAC(7S)-7-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-N-methyl-7-(5-naphthalen-2-yl-1H-imidazol-2-yl)heptanamide
SMILESCNC(=O)CCCCC[C@H](NC(=O)Cc1c(C)[nH]c2ccc(OC)cc12)c1ncc(-c2ccc3ccccc3c2)[nH]1
InChIInChI=1S/C33H37N5O3/c1-21-26(27-18-25(41-3)15-16-28(27)36-21)19-32(40)37-29(11-5-4-6-12-31(39)34-2)33-35-20-30(38-33)24-14-13-22-9-7-8-10-23(22)17-24/h7-10,13-18,20,29,36H,4-6,11-12,19H2,1-3H3,(H,34,39)(H,35,38)(H,37,40)/t29-/m0/s1
InChIKeyQYLUVXRSDYIGOJ-LJAQVGFWSA-N
MW551.69 g/mol
LogP6.12
Rot. Bonds12

About (7S)-7-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-N-methyl-7-(5-naphthalen-2-yl-1H-imidazol-2-yl)heptanamide

(7S)-7-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-N-methyl-7-(5-naphthalen-2-yl-1H-imidazol-2-yl)heptanamide (PubChem CID 44574070) has the molecular formula C33H37N5O3 and a molecular weight of 551.69 g/mol. Its IUPAC name is (7S)-7-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-N-methyl-7-(5-naphthalen-2-yl-1H-imidazol-2-yl)heptanamide.

Molecular Properties

Compound Name(7S)-7-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-N-methyl-7-(5-naphthalen-2-yl-1H-imidazol-2-yl)heptanamide
PubChem CID44574070
Molecular FormulaC33H37N5O3
Molecular Weight551.69 g/mol
Exact Mass551.29
IUPAC Name(7S)-7-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-N-methyl-7-(5-naphthalen-2-yl-1H-imidazol-2-yl)heptanamide
SMILESCNC(=O)CCCCC[C@H](NC(=O)Cc1c(C)[nH]c2ccc(OC)cc12)c1ncc(-c2ccc3ccccc3c2)[nH]1
InChIInChI=1S/C33H37N5O3/c1-21-26(27-18-25(41-3)15-16-28(27)36-21)19-32(40)37-29(11-5-4-6-12-31(39)34-2)33-35-20-30(38-33)24-14-13-22-9-7-8-10-23(22)17-24/h7-10,13-18,20,29,36H,4-6,11-12,19H2,1-3H3,(H,34,39)(H,35,38)(H,37,40)/t29-/m0/s1
InChIKeyQYLUVXRSDYIGOJ-LJAQVGFWSA-N
XLogP6.12
TPSA111.90 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.69
LogP ≤ 56.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (7S)-7-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-N-methyl-7-(5-naphthalen-2-yl-1H-imidazol-2-yl)heptanamide?
The IUPAC name of (7S)-7-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-N-methyl-7-(5-naphthalen-2-yl-1H-imidazol-2-yl)heptanamide (CID 44574070) is (7S)-7-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-N-methyl-7-(5-naphthalen-2-yl-1H-imidazol-2-yl)heptanamide.
What is the SMILES notation for (7S)-7-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-N-methyl-7-(5-naphthalen-2-yl-1H-imidazol-2-yl)heptanamide?
The canonical SMILES for (7S)-7-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-N-methyl-7-(5-naphthalen-2-yl-1H-imidazol-2-yl)heptanamide is CNC(=O)CCCCC[C@H](NC(=O)Cc1c(C)[nH]c2ccc(OC)cc12)c1ncc(-c2ccc3ccccc3c2)[nH]1.
What is the InChIKey of (7S)-7-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-N-methyl-7-(5-naphthalen-2-yl-1H-imidazol-2-yl)heptanamide?
The InChIKey is QYLUVXRSDYIGOJ-LJAQVGFWSA-N. The full InChI is InChI=1S/C33H37N5O3/c1-21-26(27-18-25(41-3)15-16-28(27)36-21)19-32(40)37-29(11-5-4-6-12-31(39)34-2)33-35-20-30(38-33)24-14-13-22-9-7-8-10-23(22)17-24/h7-10,13-18,20,29,36H,4-6,11-12,19H2,1-3H3,(H,34,39)(H,35,38)(H,37,40)/t29-/m0/s1.
What are the key properties of (7S)-7-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-N-methyl-7-(5-naphthalen-2-yl-1H-imidazol-2-yl)heptanamide?
(7S)-7-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-N-methyl-7-(5-naphthalen-2-yl-1H-imidazol-2-yl)heptanamide has a molecular weight of 551.69 g/mol, XLogP of 6.12, 12 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-7-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-N-methyl-7-(5-naphthalen-2-yl-1H-imidazol-2-yl)heptanamide is sourced from PubChem (CID 44574070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).