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

C33H37N5O4 — CID 44574067

IUPAC(7S)-N-methoxy-7-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-7-(5-naphthalen-2-yl-1H-imidazol-2-yl)heptanamide
SMILESCONC(=O)CCCCC[C@H](NC(=O)Cc1c(C)[nH]c2ccc(OC)cc12)c1ncc(-c2ccc3ccccc3c2)[nH]1
InChIInChI=1S/C33H37N5O4/c1-21-26(27-18-25(41-2)15-16-28(27)35-21)19-32(40)36-29(11-5-4-6-12-31(39)38-42-3)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
InChIKeyUXISUTRBQDULNG-LJAQVGFWSA-N
MW567.69 g/mol
LogP6.06
Rot. Bonds13

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

(7S)-N-methoxy-7-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-7-(5-naphthalen-2-yl-1H-imidazol-2-yl)heptanamide (PubChem CID 44574067) has the molecular formula C33H37N5O4 and a molecular weight of 567.69 g/mol. Its IUPAC name is (7S)-N-methoxy-7-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-7-(5-naphthalen-2-yl-1H-imidazol-2-yl)heptanamide.

Molecular Properties

Compound Name(7S)-N-methoxy-7-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-7-(5-naphthalen-2-yl-1H-imidazol-2-yl)heptanamide
PubChem CID44574067
Molecular FormulaC33H37N5O4
Molecular Weight567.69 g/mol
Exact Mass567.28
IUPAC Name(7S)-N-methoxy-7-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-7-(5-naphthalen-2-yl-1H-imidazol-2-yl)heptanamide
SMILESCONC(=O)CCCCC[C@H](NC(=O)Cc1c(C)[nH]c2ccc(OC)cc12)c1ncc(-c2ccc3ccccc3c2)[nH]1
InChIInChI=1S/C33H37N5O4/c1-21-26(27-18-25(41-2)15-16-28(27)35-21)19-32(40)36-29(11-5-4-6-12-31(39)38-42-3)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
InChIKeyUXISUTRBQDULNG-LJAQVGFWSA-N
XLogP6.06
TPSA121.13 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.69
LogP ≤ 56.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (7S)-N-methoxy-7-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-7-(5-naphthalen-2-yl-1H-imidazol-2-yl)heptanamide?
The IUPAC name of (7S)-N-methoxy-7-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-7-(5-naphthalen-2-yl-1H-imidazol-2-yl)heptanamide (CID 44574067) is (7S)-N-methoxy-7-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-7-(5-naphthalen-2-yl-1H-imidazol-2-yl)heptanamide.
What is the SMILES notation for (7S)-N-methoxy-7-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-7-(5-naphthalen-2-yl-1H-imidazol-2-yl)heptanamide?
The canonical SMILES for (7S)-N-methoxy-7-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-7-(5-naphthalen-2-yl-1H-imidazol-2-yl)heptanamide is CONC(=O)CCCCC[C@H](NC(=O)Cc1c(C)[nH]c2ccc(OC)cc12)c1ncc(-c2ccc3ccccc3c2)[nH]1.
What is the InChIKey of (7S)-N-methoxy-7-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-7-(5-naphthalen-2-yl-1H-imidazol-2-yl)heptanamide?
The InChIKey is UXISUTRBQDULNG-LJAQVGFWSA-N. The full InChI is InChI=1S/C33H37N5O4/c1-21-26(27-18-25(41-2)15-16-28(27)35-21)19-32(40)36-29(11-5-4-6-12-31(39)38-42-3)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)-N-methoxy-7-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-7-(5-naphthalen-2-yl-1H-imidazol-2-yl)heptanamide?
(7S)-N-methoxy-7-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-7-(5-naphthalen-2-yl-1H-imidazol-2-yl)heptanamide has a molecular weight of 567.69 g/mol, XLogP of 6.06, 13 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-N-methoxy-7-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-7-(5-naphthalen-2-yl-1H-imidazol-2-yl)heptanamide is sourced from PubChem (CID 44574067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).