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

C33H37N5O5S — CID 44574068

IUPAC(7S)-7-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-N-methylsulfonyl-7-(5-naphthalen-2-yl-1H-imidazol-2-yl)heptanamide
SMILESCOc1ccc2[nH]c(C)c(CC(=O)N[C@@H](CCCCCC(=O)NS(C)(=O)=O)c3ncc(-c4ccc5ccccc5c4)[nH]3)c2c1
InChIInChI=1S/C33H37N5O5S/c1-21-26(27-18-25(43-2)15-16-28(27)35-21)19-32(40)36-29(11-5-4-6-12-31(39)38-44(3,41)42)33-34-20-30(37-33)24-14-13-22-9-7-8-10-23(22)17-24/h7-10,13-18,20,29,35H,4-6,11-12,19H2,1-3H3,(H,34,37)(H,36,40)(H,38,39)/t29-/m0/s1
InChIKeyDVBIJVGEIDAEDU-LJAQVGFWSA-N
MW615.76 g/mol
LogP5.45
Rot. Bonds13

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

(7S)-7-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-N-methylsulfonyl-7-(5-naphthalen-2-yl-1H-imidazol-2-yl)heptanamide (PubChem CID 44574068) has the molecular formula C33H37N5O5S and a molecular weight of 615.76 g/mol. Its IUPAC name is (7S)-7-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-N-methylsulfonyl-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-methylsulfonyl-7-(5-naphthalen-2-yl-1H-imidazol-2-yl)heptanamide
PubChem CID44574068
Molecular FormulaC33H37N5O5S
Molecular Weight615.76 g/mol
Exact Mass615.25
IUPAC Name(7S)-7-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-N-methylsulfonyl-7-(5-naphthalen-2-yl-1H-imidazol-2-yl)heptanamide
SMILESCOc1ccc2[nH]c(C)c(CC(=O)N[C@@H](CCCCCC(=O)NS(C)(=O)=O)c3ncc(-c4ccc5ccccc5c4)[nH]3)c2c1
InChIInChI=1S/C33H37N5O5S/c1-21-26(27-18-25(43-2)15-16-28(27)35-21)19-32(40)36-29(11-5-4-6-12-31(39)38-44(3,41)42)33-34-20-30(37-33)24-14-13-22-9-7-8-10-23(22)17-24/h7-10,13-18,20,29,35H,4-6,11-12,19H2,1-3H3,(H,34,37)(H,36,40)(H,38,39)/t29-/m0/s1
InChIKeyDVBIJVGEIDAEDU-LJAQVGFWSA-N
XLogP5.45
TPSA146.04 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.76
LogP ≤ 55.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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-methylsulfonyl-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-methylsulfonyl-7-(5-naphthalen-2-yl-1H-imidazol-2-yl)heptanamide (CID 44574068) is (7S)-7-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-N-methylsulfonyl-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-methylsulfonyl-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-methylsulfonyl-7-(5-naphthalen-2-yl-1H-imidazol-2-yl)heptanamide is COc1ccc2[nH]c(C)c(CC(=O)N[C@@H](CCCCCC(=O)NS(C)(=O)=O)c3ncc(-c4ccc5ccccc5c4)[nH]3)c2c1.
What is the InChIKey of (7S)-7-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-N-methylsulfonyl-7-(5-naphthalen-2-yl-1H-imidazol-2-yl)heptanamide?
The InChIKey is DVBIJVGEIDAEDU-LJAQVGFWSA-N. The full InChI is InChI=1S/C33H37N5O5S/c1-21-26(27-18-25(43-2)15-16-28(27)35-21)19-32(40)36-29(11-5-4-6-12-31(39)38-44(3,41)42)33-34-20-30(37-33)24-14-13-22-9-7-8-10-23(22)17-24/h7-10,13-18,20,29,35H,4-6,11-12,19H2,1-3H3,(H,34,37)(H,36,40)(H,38,39)/t29-/m0/s1.
What are the key properties of (7S)-7-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-N-methylsulfonyl-7-(5-naphthalen-2-yl-1H-imidazol-2-yl)heptanamide?
(7S)-7-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-N-methylsulfonyl-7-(5-naphthalen-2-yl-1H-imidazol-2-yl)heptanamide has a molecular weight of 615.76 g/mol, XLogP of 5.45, 13 rotatable bonds, 4 hydrogen bond donors, and 6 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-methylsulfonyl-7-(5-naphthalen-2-yl-1H-imidazol-2-yl)heptanamide is sourced from PubChem (CID 44574068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).