N-[(2S)-1-[[(3S)-1-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]pyrrolidin-3-yl]amino]-4-methyl-1-oxopentan-2-yl]benzamide

C29H42N4O3 — CID 12052408

IUPACN-[(2S)-1-[[(3S)-1-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]pyrrolidin-3-yl]amino]-4-methyl-1-oxopentan-2-yl]benzamide
SMILESCC(C)C[C@H](NC(=O)c1ccccc1)C(=O)N[C@H]1CCN(Cc2ccc(OCCCN(C)C)cc2)C1
InChIInChI=1S/C29H42N4O3/c1-22(2)19-27(31-28(34)24-9-6-5-7-10-24)29(35)30-25-15-17-33(21-25)20-23-11-13-26(14-12-23)36-18-8-16-32(3)4/h5-7,9-14,22,25,27H,8,15-21H2,1-4H3,(H,30,35)(H,31,34)/t25-,27-/m0/s1
InChIKeyOKJCTYIBYIJQGH-BDYUSTAISA-N
MW494.68 g/mol
LogP3.55
Rot. Bonds13

About N-[(2S)-1-[[(3S)-1-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]pyrrolidin-3-yl]amino]-4-methyl-1-oxopentan-2-yl]benzamide

N-[(2S)-1-[[(3S)-1-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]pyrrolidin-3-yl]amino]-4-methyl-1-oxopentan-2-yl]benzamide (PubChem CID 12052408) has the molecular formula C29H42N4O3 and a molecular weight of 494.68 g/mol. Its IUPAC name is N-[(2S)-1-[[(3S)-1-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]pyrrolidin-3-yl]amino]-4-methyl-1-oxopentan-2-yl]benzamide.

Molecular Properties

Compound NameN-[(2S)-1-[[(3S)-1-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]pyrrolidin-3-yl]amino]-4-methyl-1-oxopentan-2-yl]benzamide
PubChem CID12052408
Molecular FormulaC29H42N4O3
Molecular Weight494.68 g/mol
Exact Mass494.33
IUPAC NameN-[(2S)-1-[[(3S)-1-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]pyrrolidin-3-yl]amino]-4-methyl-1-oxopentan-2-yl]benzamide
SMILESCC(C)C[C@H](NC(=O)c1ccccc1)C(=O)N[C@H]1CCN(Cc2ccc(OCCCN(C)C)cc2)C1
InChIInChI=1S/C29H42N4O3/c1-22(2)19-27(31-28(34)24-9-6-5-7-10-24)29(35)30-25-15-17-33(21-25)20-23-11-13-26(14-12-23)36-18-8-16-32(3)4/h5-7,9-14,22,25,27H,8,15-21H2,1-4H3,(H,30,35)(H,31,34)/t25-,27-/m0/s1
InChIKeyOKJCTYIBYIJQGH-BDYUSTAISA-N
XLogP3.55
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.68
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[[(3S)-1-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]pyrrolidin-3-yl]amino]-4-methyl-1-oxopentan-2-yl]benzamide?
The IUPAC name of N-[(2S)-1-[[(3S)-1-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]pyrrolidin-3-yl]amino]-4-methyl-1-oxopentan-2-yl]benzamide (CID 12052408) is N-[(2S)-1-[[(3S)-1-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]pyrrolidin-3-yl]amino]-4-methyl-1-oxopentan-2-yl]benzamide.
What is the SMILES notation for N-[(2S)-1-[[(3S)-1-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]pyrrolidin-3-yl]amino]-4-methyl-1-oxopentan-2-yl]benzamide?
The canonical SMILES for N-[(2S)-1-[[(3S)-1-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]pyrrolidin-3-yl]amino]-4-methyl-1-oxopentan-2-yl]benzamide is CC(C)C[C@H](NC(=O)c1ccccc1)C(=O)N[C@H]1CCN(Cc2ccc(OCCCN(C)C)cc2)C1.
What is the InChIKey of N-[(2S)-1-[[(3S)-1-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]pyrrolidin-3-yl]amino]-4-methyl-1-oxopentan-2-yl]benzamide?
The InChIKey is OKJCTYIBYIJQGH-BDYUSTAISA-N. The full InChI is InChI=1S/C29H42N4O3/c1-22(2)19-27(31-28(34)24-9-6-5-7-10-24)29(35)30-25-15-17-33(21-25)20-23-11-13-26(14-12-23)36-18-8-16-32(3)4/h5-7,9-14,22,25,27H,8,15-21H2,1-4H3,(H,30,35)(H,31,34)/t25-,27-/m0/s1.
What are the key properties of N-[(2S)-1-[[(3S)-1-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]pyrrolidin-3-yl]amino]-4-methyl-1-oxopentan-2-yl]benzamide?
N-[(2S)-1-[[(3S)-1-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]pyrrolidin-3-yl]amino]-4-methyl-1-oxopentan-2-yl]benzamide has a molecular weight of 494.68 g/mol, XLogP of 3.55, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[[(3S)-1-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]pyrrolidin-3-yl]amino]-4-methyl-1-oxopentan-2-yl]benzamide is sourced from PubChem (CID 12052408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).