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

C34H39N5O3 — CID 44574125

IUPAC(7S)-N-ethyl-7-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-7-(5-naphthalen-2-yl-1H-imidazol-2-yl)heptanamide
SMILESCCNC(=O)CCCCC[C@H](NC(=O)Cc1c(C)[nH]c2ccc(OC)cc12)c1ncc(-c2ccc3ccccc3c2)[nH]1
InChIInChI=1S/C34H39N5O3/c1-4-35-32(40)13-7-5-6-12-30(34-36-21-31(39-34)25-15-14-23-10-8-9-11-24(23)18-25)38-33(41)20-27-22(2)37-29-17-16-26(42-3)19-28(27)29/h8-11,14-19,21,30,37H,4-7,12-13,20H2,1-3H3,(H,35,40)(H,36,39)(H,38,41)/t30-/m0/s1
InChIKeyKIDOBMMMKSKFJX-PMERELPUSA-N
MW565.72 g/mol
LogP6.51
Rot. Bonds13

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

(7S)-N-ethyl-7-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-7-(5-naphthalen-2-yl-1H-imidazol-2-yl)heptanamide (PubChem CID 44574125) has the molecular formula C34H39N5O3 and a molecular weight of 565.72 g/mol. Its IUPAC name is (7S)-N-ethyl-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-ethyl-7-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-7-(5-naphthalen-2-yl-1H-imidazol-2-yl)heptanamide
PubChem CID44574125
Molecular FormulaC34H39N5O3
Molecular Weight565.72 g/mol
Exact Mass565.31
IUPAC Name(7S)-N-ethyl-7-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-7-(5-naphthalen-2-yl-1H-imidazol-2-yl)heptanamide
SMILESCCNC(=O)CCCCC[C@H](NC(=O)Cc1c(C)[nH]c2ccc(OC)cc12)c1ncc(-c2ccc3ccccc3c2)[nH]1
InChIInChI=1S/C34H39N5O3/c1-4-35-32(40)13-7-5-6-12-30(34-36-21-31(39-34)25-15-14-23-10-8-9-11-24(23)18-25)38-33(41)20-27-22(2)37-29-17-16-26(42-3)19-28(27)29/h8-11,14-19,21,30,37H,4-7,12-13,20H2,1-3H3,(H,35,40)(H,36,39)(H,38,41)/t30-/m0/s1
InChIKeyKIDOBMMMKSKFJX-PMERELPUSA-N
XLogP6.51
TPSA111.90 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.72
LogP ≤ 56.51
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)-N-ethyl-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-ethyl-7-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-7-(5-naphthalen-2-yl-1H-imidazol-2-yl)heptanamide (CID 44574125) is (7S)-N-ethyl-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-ethyl-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-ethyl-7-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-7-(5-naphthalen-2-yl-1H-imidazol-2-yl)heptanamide is CCNC(=O)CCCCC[C@H](NC(=O)Cc1c(C)[nH]c2ccc(OC)cc12)c1ncc(-c2ccc3ccccc3c2)[nH]1.
What is the InChIKey of (7S)-N-ethyl-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 KIDOBMMMKSKFJX-PMERELPUSA-N. The full InChI is InChI=1S/C34H39N5O3/c1-4-35-32(40)13-7-5-6-12-30(34-36-21-31(39-34)25-15-14-23-10-8-9-11-24(23)18-25)38-33(41)20-27-22(2)37-29-17-16-26(42-3)19-28(27)29/h8-11,14-19,21,30,37H,4-7,12-13,20H2,1-3H3,(H,35,40)(H,36,39)(H,38,41)/t30-/m0/s1.
What are the key properties of (7S)-N-ethyl-7-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-7-(5-naphthalen-2-yl-1H-imidazol-2-yl)heptanamide?
(7S)-N-ethyl-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 565.72 g/mol, XLogP of 6.51, 13 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-N-ethyl-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 44574125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).