2-[(6-chloronaphthalen-2-yl)sulfonyl-[(3R)-1-[(2S)-1-(4-methyl-5-oxo-1,4-diazepan-1-yl)-1-oxopropan-2-yl]-2-oxopyrrolidin-3-yl]amino]acetamide

C25H30ClN5O6S — CID 10144418

IUPAC2-[(6-chloronaphthalen-2-yl)sulfonyl-[(3R)-1-[(2S)-1-(4-methyl-5-oxo-1,4-diazepan-1-yl)-1-oxopropan-2-yl]-2-oxopyrrolidin-3-yl]amino]acetamide
SMILESC[C@@H](C(=O)N1CCC(=O)N(C)CC1)N1CC[C@@H](N(CC(N)=O)S(=O)(=O)c2ccc3cc(Cl)ccc3c2)C1=O
InChIInChI=1S/C25H30ClN5O6S/c1-16(24(34)29-9-8-23(33)28(2)11-12-29)30-10-7-21(25(30)35)31(15-22(27)32)38(36,37)20-6-4-17-13-19(26)5-3-18(17)14-20/h3-6,13-14,16,21H,7-12,15H2,1-2H3,(H2,27,32)/t16-,21+/m0/s1
InChIKeyUTCLYFYVERNSFN-HRAATJIYSA-N
MW564.06 g/mol
LogP0.65
Rot. Bonds7

About 2-[(6-chloronaphthalen-2-yl)sulfonyl-[(3R)-1-[(2S)-1-(4-methyl-5-oxo-1,4-diazepan-1-yl)-1-oxopropan-2-yl]-2-oxopyrrolidin-3-yl]amino]acetamide

2-[(6-chloronaphthalen-2-yl)sulfonyl-[(3R)-1-[(2S)-1-(4-methyl-5-oxo-1,4-diazepan-1-yl)-1-oxopropan-2-yl]-2-oxopyrrolidin-3-yl]amino]acetamide (PubChem CID 10144418) has the molecular formula C25H30ClN5O6S and a molecular weight of 564.06 g/mol. Its IUPAC name is 2-[(6-chloronaphthalen-2-yl)sulfonyl-[(3R)-1-[(2S)-1-(4-methyl-5-oxo-1,4-diazepan-1-yl)-1-oxopropan-2-yl]-2-oxopyrrolidin-3-yl]amino]acetamide.

Molecular Properties

Compound Name2-[(6-chloronaphthalen-2-yl)sulfonyl-[(3R)-1-[(2S)-1-(4-methyl-5-oxo-1,4-diazepan-1-yl)-1-oxopropan-2-yl]-2-oxopyrrolidin-3-yl]amino]acetamide
PubChem CID10144418
Molecular FormulaC25H30ClN5O6S
Molecular Weight564.06 g/mol
Exact Mass563.16
IUPAC Name2-[(6-chloronaphthalen-2-yl)sulfonyl-[(3R)-1-[(2S)-1-(4-methyl-5-oxo-1,4-diazepan-1-yl)-1-oxopropan-2-yl]-2-oxopyrrolidin-3-yl]amino]acetamide
SMILESC[C@@H](C(=O)N1CCC(=O)N(C)CC1)N1CC[C@@H](N(CC(N)=O)S(=O)(=O)c2ccc3cc(Cl)ccc3c2)C1=O
InChIInChI=1S/C25H30ClN5O6S/c1-16(24(34)29-9-8-23(33)28(2)11-12-29)30-10-7-21(25(30)35)31(15-22(27)32)38(36,37)20-6-4-17-13-19(26)5-3-18(17)14-20/h3-6,13-14,16,21H,7-12,15H2,1-2H3,(H2,27,32)/t16-,21+/m0/s1
InChIKeyUTCLYFYVERNSFN-HRAATJIYSA-N
XLogP0.65
TPSA141.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.06
LogP ≤ 50.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(6-chloronaphthalen-2-yl)sulfonyl-[(3R)-1-[(2S)-1-(4-methyl-5-oxo-1,4-diazepan-1-yl)-1-oxopropan-2-yl]-2-oxopyrrolidin-3-yl]amino]acetamide?
The IUPAC name of 2-[(6-chloronaphthalen-2-yl)sulfonyl-[(3R)-1-[(2S)-1-(4-methyl-5-oxo-1,4-diazepan-1-yl)-1-oxopropan-2-yl]-2-oxopyrrolidin-3-yl]amino]acetamide (CID 10144418) is 2-[(6-chloronaphthalen-2-yl)sulfonyl-[(3R)-1-[(2S)-1-(4-methyl-5-oxo-1,4-diazepan-1-yl)-1-oxopropan-2-yl]-2-oxopyrrolidin-3-yl]amino]acetamide.
What is the SMILES notation for 2-[(6-chloronaphthalen-2-yl)sulfonyl-[(3R)-1-[(2S)-1-(4-methyl-5-oxo-1,4-diazepan-1-yl)-1-oxopropan-2-yl]-2-oxopyrrolidin-3-yl]amino]acetamide?
The canonical SMILES for 2-[(6-chloronaphthalen-2-yl)sulfonyl-[(3R)-1-[(2S)-1-(4-methyl-5-oxo-1,4-diazepan-1-yl)-1-oxopropan-2-yl]-2-oxopyrrolidin-3-yl]amino]acetamide is C[C@@H](C(=O)N1CCC(=O)N(C)CC1)N1CC[C@@H](N(CC(N)=O)S(=O)(=O)c2ccc3cc(Cl)ccc3c2)C1=O.
What is the InChIKey of 2-[(6-chloronaphthalen-2-yl)sulfonyl-[(3R)-1-[(2S)-1-(4-methyl-5-oxo-1,4-diazepan-1-yl)-1-oxopropan-2-yl]-2-oxopyrrolidin-3-yl]amino]acetamide?
The InChIKey is UTCLYFYVERNSFN-HRAATJIYSA-N. The full InChI is InChI=1S/C25H30ClN5O6S/c1-16(24(34)29-9-8-23(33)28(2)11-12-29)30-10-7-21(25(30)35)31(15-22(27)32)38(36,37)20-6-4-17-13-19(26)5-3-18(17)14-20/h3-6,13-14,16,21H,7-12,15H2,1-2H3,(H2,27,32)/t16-,21+/m0/s1.
What are the key properties of 2-[(6-chloronaphthalen-2-yl)sulfonyl-[(3R)-1-[(2S)-1-(4-methyl-5-oxo-1,4-diazepan-1-yl)-1-oxopropan-2-yl]-2-oxopyrrolidin-3-yl]amino]acetamide?
2-[(6-chloronaphthalen-2-yl)sulfonyl-[(3R)-1-[(2S)-1-(4-methyl-5-oxo-1,4-diazepan-1-yl)-1-oxopropan-2-yl]-2-oxopyrrolidin-3-yl]amino]acetamide has a molecular weight of 564.06 g/mol, XLogP of 0.65, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-chloronaphthalen-2-yl)sulfonyl-[(3R)-1-[(2S)-1-(4-methyl-5-oxo-1,4-diazepan-1-yl)-1-oxopropan-2-yl]-2-oxopyrrolidin-3-yl]amino]acetamide is sourced from PubChem (CID 10144418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).