N-[(2S)-3-naphthalen-2-yl-1-oxo-1-[[(4S)-3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl]amino]propan-2-yl]naphthalene-1-carboxamide

C35H32N4O5S — CID 11678922

IUPACN-[(2S)-3-naphthalen-2-yl-1-oxo-1-[[(4S)-3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl]amino]propan-2-yl]naphthalene-1-carboxamide
SMILESO=C(N[C@@H](Cc1ccc2ccccc2c1)C(=O)N[C@H]1CCCN(S(=O)(=O)c2ccccn2)CC1=O)c1cccc2ccccc12
InChIInChI=1S/C35H32N4O5S/c40-32-23-39(45(43,44)33-16-5-6-19-36-33)20-8-15-30(32)37-35(42)31(22-24-17-18-25-9-1-2-11-27(25)21-24)38-34(41)29-14-7-12-26-10-3-4-13-28(26)29/h1-7,9-14,16-19,21,30-31H,8,15,20,22-23H2,(H,37,42)(H,38,41)/t30-,31-/m0/s1
InChIKeyBLJKFTVYZPTNBP-CONSDPRKSA-N
MW620.73 g/mol
LogP4.27
Rot. Bonds8

About N-[(2S)-3-naphthalen-2-yl-1-oxo-1-[[(4S)-3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl]amino]propan-2-yl]naphthalene-1-carboxamide

N-[(2S)-3-naphthalen-2-yl-1-oxo-1-[[(4S)-3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl]amino]propan-2-yl]naphthalene-1-carboxamide (PubChem CID 11678922) has the molecular formula C35H32N4O5S and a molecular weight of 620.73 g/mol. Its IUPAC name is N-[(2S)-3-naphthalen-2-yl-1-oxo-1-[[(4S)-3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl]amino]propan-2-yl]naphthalene-1-carboxamide.

Molecular Properties

Compound NameN-[(2S)-3-naphthalen-2-yl-1-oxo-1-[[(4S)-3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl]amino]propan-2-yl]naphthalene-1-carboxamide
PubChem CID11678922
Molecular FormulaC35H32N4O5S
Molecular Weight620.73 g/mol
Exact Mass620.21
IUPAC NameN-[(2S)-3-naphthalen-2-yl-1-oxo-1-[[(4S)-3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl]amino]propan-2-yl]naphthalene-1-carboxamide
SMILESO=C(N[C@@H](Cc1ccc2ccccc2c1)C(=O)N[C@H]1CCCN(S(=O)(=O)c2ccccn2)CC1=O)c1cccc2ccccc12
InChIInChI=1S/C35H32N4O5S/c40-32-23-39(45(43,44)33-16-5-6-19-36-33)20-8-15-30(32)37-35(42)31(22-24-17-18-25-9-1-2-11-27(25)21-24)38-34(41)29-14-7-12-26-10-3-4-13-28(26)29/h1-7,9-14,16-19,21,30-31H,8,15,20,22-23H2,(H,37,42)(H,38,41)/t30-,31-/m0/s1
InChIKeyBLJKFTVYZPTNBP-CONSDPRKSA-N
XLogP4.27
TPSA125.54 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500620.73
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-3-naphthalen-2-yl-1-oxo-1-[[(4S)-3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl]amino]propan-2-yl]naphthalene-1-carboxamide?
The IUPAC name of N-[(2S)-3-naphthalen-2-yl-1-oxo-1-[[(4S)-3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl]amino]propan-2-yl]naphthalene-1-carboxamide (CID 11678922) is N-[(2S)-3-naphthalen-2-yl-1-oxo-1-[[(4S)-3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl]amino]propan-2-yl]naphthalene-1-carboxamide.
What is the SMILES notation for N-[(2S)-3-naphthalen-2-yl-1-oxo-1-[[(4S)-3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl]amino]propan-2-yl]naphthalene-1-carboxamide?
The canonical SMILES for N-[(2S)-3-naphthalen-2-yl-1-oxo-1-[[(4S)-3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl]amino]propan-2-yl]naphthalene-1-carboxamide is O=C(N[C@@H](Cc1ccc2ccccc2c1)C(=O)N[C@H]1CCCN(S(=O)(=O)c2ccccn2)CC1=O)c1cccc2ccccc12.
What is the InChIKey of N-[(2S)-3-naphthalen-2-yl-1-oxo-1-[[(4S)-3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl]amino]propan-2-yl]naphthalene-1-carboxamide?
The InChIKey is BLJKFTVYZPTNBP-CONSDPRKSA-N. The full InChI is InChI=1S/C35H32N4O5S/c40-32-23-39(45(43,44)33-16-5-6-19-36-33)20-8-15-30(32)37-35(42)31(22-24-17-18-25-9-1-2-11-27(25)21-24)38-34(41)29-14-7-12-26-10-3-4-13-28(26)29/h1-7,9-14,16-19,21,30-31H,8,15,20,22-23H2,(H,37,42)(H,38,41)/t30-,31-/m0/s1.
What are the key properties of N-[(2S)-3-naphthalen-2-yl-1-oxo-1-[[(4S)-3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl]amino]propan-2-yl]naphthalene-1-carboxamide?
N-[(2S)-3-naphthalen-2-yl-1-oxo-1-[[(4S)-3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl]amino]propan-2-yl]naphthalene-1-carboxamide has a molecular weight of 620.73 g/mol, XLogP of 4.27, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-3-naphthalen-2-yl-1-oxo-1-[[(4S)-3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl]amino]propan-2-yl]naphthalene-1-carboxamide is sourced from PubChem (CID 11678922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).