N,N-diethyl-2-[[(6S)-4-(1H-indole-5-carbonyl)-2-oxo-1-(2-phenylethyl)-1,4-diazepan-6-yl]oxy]acetamide

C28H34N4O4 — CID 26144798

IUPACN,N-diethyl-2-[[(6S)-4-(1H-indole-5-carbonyl)-2-oxo-1-(2-phenylethyl)-1,4-diazepan-6-yl]oxy]acetamide
SMILESCCN(CC)C(=O)CO[C@@H]1CN(CCc2ccccc2)C(=O)CN(C(=O)c2ccc3[nH]ccc3c2)C1
InChIInChI=1S/C28H34N4O4/c1-3-30(4-2)27(34)20-36-24-17-31(15-13-21-8-6-5-7-9-21)26(33)19-32(18-24)28(35)23-10-11-25-22(16-23)12-14-29-25/h5-12,14,16,24,29H,3-4,13,15,17-20H2,1-2H3/t24-/m1/s1
InChIKeyBPVVZSRIESHQQK-XMMPIXPASA-N
MW490.60 g/mol
LogP2.95
Rot. Bonds9

About N,N-diethyl-2-[[(6S)-4-(1H-indole-5-carbonyl)-2-oxo-1-(2-phenylethyl)-1,4-diazepan-6-yl]oxy]acetamide

N,N-diethyl-2-[[(6S)-4-(1H-indole-5-carbonyl)-2-oxo-1-(2-phenylethyl)-1,4-diazepan-6-yl]oxy]acetamide (PubChem CID 26144798) has the molecular formula C28H34N4O4 and a molecular weight of 490.60 g/mol. Its IUPAC name is N,N-diethyl-2-[[(6S)-4-(1H-indole-5-carbonyl)-2-oxo-1-(2-phenylethyl)-1,4-diazepan-6-yl]oxy]acetamide.

Molecular Properties

Compound NameN,N-diethyl-2-[[(6S)-4-(1H-indole-5-carbonyl)-2-oxo-1-(2-phenylethyl)-1,4-diazepan-6-yl]oxy]acetamide
PubChem CID26144798
Molecular FormulaC28H34N4O4
Molecular Weight490.60 g/mol
Exact Mass490.26
IUPAC NameN,N-diethyl-2-[[(6S)-4-(1H-indole-5-carbonyl)-2-oxo-1-(2-phenylethyl)-1,4-diazepan-6-yl]oxy]acetamide
SMILESCCN(CC)C(=O)CO[C@@H]1CN(CCc2ccccc2)C(=O)CN(C(=O)c2ccc3[nH]ccc3c2)C1
InChIInChI=1S/C28H34N4O4/c1-3-30(4-2)27(34)20-36-24-17-31(15-13-21-8-6-5-7-9-21)26(33)19-32(18-24)28(35)23-10-11-25-22(16-23)12-14-29-25/h5-12,14,16,24,29H,3-4,13,15,17-20H2,1-2H3/t24-/m1/s1
InChIKeyBPVVZSRIESHQQK-XMMPIXPASA-N
XLogP2.95
TPSA85.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.60
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-2-[[(6S)-4-(1H-indole-5-carbonyl)-2-oxo-1-(2-phenylethyl)-1,4-diazepan-6-yl]oxy]acetamide?
The IUPAC name of N,N-diethyl-2-[[(6S)-4-(1H-indole-5-carbonyl)-2-oxo-1-(2-phenylethyl)-1,4-diazepan-6-yl]oxy]acetamide (CID 26144798) is N,N-diethyl-2-[[(6S)-4-(1H-indole-5-carbonyl)-2-oxo-1-(2-phenylethyl)-1,4-diazepan-6-yl]oxy]acetamide.
What is the SMILES notation for N,N-diethyl-2-[[(6S)-4-(1H-indole-5-carbonyl)-2-oxo-1-(2-phenylethyl)-1,4-diazepan-6-yl]oxy]acetamide?
The canonical SMILES for N,N-diethyl-2-[[(6S)-4-(1H-indole-5-carbonyl)-2-oxo-1-(2-phenylethyl)-1,4-diazepan-6-yl]oxy]acetamide is CCN(CC)C(=O)CO[C@@H]1CN(CCc2ccccc2)C(=O)CN(C(=O)c2ccc3[nH]ccc3c2)C1.
What is the InChIKey of N,N-diethyl-2-[[(6S)-4-(1H-indole-5-carbonyl)-2-oxo-1-(2-phenylethyl)-1,4-diazepan-6-yl]oxy]acetamide?
The InChIKey is BPVVZSRIESHQQK-XMMPIXPASA-N. The full InChI is InChI=1S/C28H34N4O4/c1-3-30(4-2)27(34)20-36-24-17-31(15-13-21-8-6-5-7-9-21)26(33)19-32(18-24)28(35)23-10-11-25-22(16-23)12-14-29-25/h5-12,14,16,24,29H,3-4,13,15,17-20H2,1-2H3/t24-/m1/s1.
What are the key properties of N,N-diethyl-2-[[(6S)-4-(1H-indole-5-carbonyl)-2-oxo-1-(2-phenylethyl)-1,4-diazepan-6-yl]oxy]acetamide?
N,N-diethyl-2-[[(6S)-4-(1H-indole-5-carbonyl)-2-oxo-1-(2-phenylethyl)-1,4-diazepan-6-yl]oxy]acetamide has a molecular weight of 490.60 g/mol, XLogP of 2.95, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-2-[[(6S)-4-(1H-indole-5-carbonyl)-2-oxo-1-(2-phenylethyl)-1,4-diazepan-6-yl]oxy]acetamide is sourced from PubChem (CID 26144798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).