(3S)-N-[2-[2-methoxyethyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-3,5,5-trimethyl-N-propan-2-ylhexanamide

C23H41N3O3 — CID 7415659

IUPAC(3S)-N-[2-[2-methoxyethyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-3,5,5-trimethyl-N-propan-2-ylhexanamide
SMILESCOCCN(Cc1cccn1C)C(=O)CN(C(=O)C[C@@H](C)CC(C)(C)C)C(C)C
InChIInChI=1S/C23H41N3O3/c1-18(2)26(21(27)14-19(3)15-23(4,5)6)17-22(28)25(12-13-29-8)16-20-10-9-11-24(20)7/h9-11,18-19H,12-17H2,1-8H3/t19-/m1/s1
InChIKeyWVCGFZDPDYUXJS-LJQANCHMSA-N
MW407.60 g/mol
LogP3.70
Rot. Bonds11

About (3S)-N-[2-[2-methoxyethyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-3,5,5-trimethyl-N-propan-2-ylhexanamide

(3S)-N-[2-[2-methoxyethyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-3,5,5-trimethyl-N-propan-2-ylhexanamide (PubChem CID 7415659) has the molecular formula C23H41N3O3 and a molecular weight of 407.60 g/mol. Its IUPAC name is (3S)-N-[2-[2-methoxyethyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-3,5,5-trimethyl-N-propan-2-ylhexanamide.

Molecular Properties

Compound Name(3S)-N-[2-[2-methoxyethyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-3,5,5-trimethyl-N-propan-2-ylhexanamide
PubChem CID7415659
Molecular FormulaC23H41N3O3
Molecular Weight407.60 g/mol
Exact Mass407.31
IUPAC Name(3S)-N-[2-[2-methoxyethyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-3,5,5-trimethyl-N-propan-2-ylhexanamide
SMILESCOCCN(Cc1cccn1C)C(=O)CN(C(=O)C[C@@H](C)CC(C)(C)C)C(C)C
InChIInChI=1S/C23H41N3O3/c1-18(2)26(21(27)14-19(3)15-23(4,5)6)17-22(28)25(12-13-29-8)16-20-10-9-11-24(20)7/h9-11,18-19H,12-17H2,1-8H3/t19-/m1/s1
InChIKeyWVCGFZDPDYUXJS-LJQANCHMSA-N
XLogP3.70
TPSA54.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.60
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-[2-methoxyethyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-N-propan-2-ylpropanamide
CID 4034455
N-[2-[2-methoxyethyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-2-phenyl-N-propan-2-ylacetamide
CID 42767969
(3S)-N-butyl-3,5,5-trimethyl-N-[(1-methylpyrrol-2-yl)methyl]hexanamide
CID 7439098
(3R)-N-[(1-benzylpyrrol-2-yl)methyl]-N-(2-methoxyethyl)-3,5,5-trimethylhexanamide
CID 7414262
N-(2-methoxyethyl)-2-[(4-methylphenyl)carbamoyl-propan-2-ylamino]-N-[(1-methylpyrrol-2-yl)methyl]acetamide
CID 4660693
N-[2-[2-methoxyethyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-N-(3-methoxypropyl)-3-methylbutanamide
CID 5135866
2-[(3,5-dimethoxyphenyl)carbamoyl-propan-2-ylamino]-N-(2-methoxyethyl)-N-[(1-methylpyrrol-2-yl)methyl]acetamide
CID 3999524
(3S)-N-(2-methoxyethyl)-3,5,5-trimethyl-N-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]hexanamide
CID 7347806
N-(2-methoxyethyl)-N-[(1-methylpyrrol-2-yl)methyl]-2-[(4-methylsulfanylphenyl)carbamoyl-propan-2-ylamino]acetamide
CID 4538535
N-butan-2-yl-N-[2-[2-methoxyethyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-3-phenylpropanamide
CID 3966124
N-butan-2-yl-N-[2-[2-methoxyethyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]cyclobutanecarboxamide
CID 3957077
N-butan-2-yl-4-chloro-N-[2-[2-methoxyethyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]benzamide
CID 3361341

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[2-[2-methoxyethyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-3,5,5-trimethyl-N-propan-2-ylhexanamide?
The IUPAC name of (3S)-N-[2-[2-methoxyethyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-3,5,5-trimethyl-N-propan-2-ylhexanamide (CID 7415659) is (3S)-N-[2-[2-methoxyethyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-3,5,5-trimethyl-N-propan-2-ylhexanamide.
What is the SMILES notation for (3S)-N-[2-[2-methoxyethyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-3,5,5-trimethyl-N-propan-2-ylhexanamide?
The canonical SMILES for (3S)-N-[2-[2-methoxyethyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-3,5,5-trimethyl-N-propan-2-ylhexanamide is COCCN(Cc1cccn1C)C(=O)CN(C(=O)C[C@@H](C)CC(C)(C)C)C(C)C.
What is the InChIKey of (3S)-N-[2-[2-methoxyethyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-3,5,5-trimethyl-N-propan-2-ylhexanamide?
The InChIKey is WVCGFZDPDYUXJS-LJQANCHMSA-N. The full InChI is InChI=1S/C23H41N3O3/c1-18(2)26(21(27)14-19(3)15-23(4,5)6)17-22(28)25(12-13-29-8)16-20-10-9-11-24(20)7/h9-11,18-19H,12-17H2,1-8H3/t19-/m1/s1.
What are the key properties of (3S)-N-[2-[2-methoxyethyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-3,5,5-trimethyl-N-propan-2-ylhexanamide?
(3S)-N-[2-[2-methoxyethyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-3,5,5-trimethyl-N-propan-2-ylhexanamide has a molecular weight of 407.60 g/mol, XLogP of 3.70, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[2-[2-methoxyethyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-3,5,5-trimethyl-N-propan-2-ylhexanamide is sourced from PubChem (CID 7415659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).