phenyl N-[(2S)-3-(6-chloronaphthalen-2-yl)sulfonyl-1-[4-(3-methyl-5-oxo-7H-imidazo[1,5-c]imidazol-6-yl)piperidin-1-yl]-1-oxopropan-2-yl]carbamate

C31H30ClN5O6S — CID 123894347

IUPACphenyl N-[(2S)-3-(6-chloronaphthalen-2-yl)sulfonyl-1-[4-(3-methyl-5-oxo-7H-imidazo[1,5-c]imidazol-6-yl)piperidin-1-yl]-1-oxopropan-2-yl]carbamate
SMILESCc1ncc2n1C(=O)N(C1CCN(C(=O)[C@@H](CS(=O)(=O)c3ccc4cc(Cl)ccc4c3)NC(=O)Oc3ccccc3)CC1)C2
InChIInChI=1S/C31H30ClN5O6S/c1-20-33-17-25-18-36(31(40)37(20)25)24-11-13-35(14-12-24)29(38)28(34-30(39)43-26-5-3-2-4-6-26)19-44(41,42)27-10-8-21-15-23(32)9-7-22(21)16-27/h2-10,15-17,24,28H,11-14,18-19H2,1H3,(H,34,39)/t28-/m1/s1
InChIKeyNOQMXCGXLOJVQQ-MUUNZHRXSA-N
MW636.13 g/mol
LogP4.40
Rot. Bonds7

About phenyl N-[(2S)-3-(6-chloronaphthalen-2-yl)sulfonyl-1-[4-(3-methyl-5-oxo-7H-imidazo[1,5-c]imidazol-6-yl)piperidin-1-yl]-1-oxopropan-2-yl]carbamate

phenyl N-[(2S)-3-(6-chloronaphthalen-2-yl)sulfonyl-1-[4-(3-methyl-5-oxo-7H-imidazo[1,5-c]imidazol-6-yl)piperidin-1-yl]-1-oxopropan-2-yl]carbamate (PubChem CID 123894347) has the molecular formula C31H30ClN5O6S and a molecular weight of 636.13 g/mol. Its IUPAC name is phenyl N-[(2S)-3-(6-chloronaphthalen-2-yl)sulfonyl-1-[4-(3-methyl-5-oxo-7H-imidazo[1,5-c]imidazol-6-yl)piperidin-1-yl]-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Namephenyl N-[(2S)-3-(6-chloronaphthalen-2-yl)sulfonyl-1-[4-(3-methyl-5-oxo-7H-imidazo[1,5-c]imidazol-6-yl)piperidin-1-yl]-1-oxopropan-2-yl]carbamate
PubChem CID123894347
Molecular FormulaC31H30ClN5O6S
Molecular Weight636.13 g/mol
Exact Mass635.16
IUPAC Namephenyl N-[(2S)-3-(6-chloronaphthalen-2-yl)sulfonyl-1-[4-(3-methyl-5-oxo-7H-imidazo[1,5-c]imidazol-6-yl)piperidin-1-yl]-1-oxopropan-2-yl]carbamate
SMILESCc1ncc2n1C(=O)N(C1CCN(C(=O)[C@@H](CS(=O)(=O)c3ccc4cc(Cl)ccc4c3)NC(=O)Oc3ccccc3)CC1)C2
InChIInChI=1S/C31H30ClN5O6S/c1-20-33-17-25-18-36(31(40)37(20)25)24-11-13-35(14-12-24)29(38)28(34-30(39)43-26-5-3-2-4-6-26)19-44(41,42)27-10-8-21-15-23(32)9-7-22(21)16-27/h2-10,15-17,24,28H,11-14,18-19H2,1H3,(H,34,39)/t28-/m1/s1
InChIKeyNOQMXCGXLOJVQQ-MUUNZHRXSA-N
XLogP4.40
TPSA130.91 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500636.13
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of phenyl N-[(2S)-3-(6-chloronaphthalen-2-yl)sulfonyl-1-[4-(3-methyl-5-oxo-7H-imidazo[1,5-c]imidazol-6-yl)piperidin-1-yl]-1-oxopropan-2-yl]carbamate?
The IUPAC name of phenyl N-[(2S)-3-(6-chloronaphthalen-2-yl)sulfonyl-1-[4-(3-methyl-5-oxo-7H-imidazo[1,5-c]imidazol-6-yl)piperidin-1-yl]-1-oxopropan-2-yl]carbamate (CID 123894347) is phenyl N-[(2S)-3-(6-chloronaphthalen-2-yl)sulfonyl-1-[4-(3-methyl-5-oxo-7H-imidazo[1,5-c]imidazol-6-yl)piperidin-1-yl]-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for phenyl N-[(2S)-3-(6-chloronaphthalen-2-yl)sulfonyl-1-[4-(3-methyl-5-oxo-7H-imidazo[1,5-c]imidazol-6-yl)piperidin-1-yl]-1-oxopropan-2-yl]carbamate?
The canonical SMILES for phenyl N-[(2S)-3-(6-chloronaphthalen-2-yl)sulfonyl-1-[4-(3-methyl-5-oxo-7H-imidazo[1,5-c]imidazol-6-yl)piperidin-1-yl]-1-oxopropan-2-yl]carbamate is Cc1ncc2n1C(=O)N(C1CCN(C(=O)[C@@H](CS(=O)(=O)c3ccc4cc(Cl)ccc4c3)NC(=O)Oc3ccccc3)CC1)C2.
What is the InChIKey of phenyl N-[(2S)-3-(6-chloronaphthalen-2-yl)sulfonyl-1-[4-(3-methyl-5-oxo-7H-imidazo[1,5-c]imidazol-6-yl)piperidin-1-yl]-1-oxopropan-2-yl]carbamate?
The InChIKey is NOQMXCGXLOJVQQ-MUUNZHRXSA-N. The full InChI is InChI=1S/C31H30ClN5O6S/c1-20-33-17-25-18-36(31(40)37(20)25)24-11-13-35(14-12-24)29(38)28(34-30(39)43-26-5-3-2-4-6-26)19-44(41,42)27-10-8-21-15-23(32)9-7-22(21)16-27/h2-10,15-17,24,28H,11-14,18-19H2,1H3,(H,34,39)/t28-/m1/s1.
What are the key properties of phenyl N-[(2S)-3-(6-chloronaphthalen-2-yl)sulfonyl-1-[4-(3-methyl-5-oxo-7H-imidazo[1,5-c]imidazol-6-yl)piperidin-1-yl]-1-oxopropan-2-yl]carbamate?
phenyl N-[(2S)-3-(6-chloronaphthalen-2-yl)sulfonyl-1-[4-(3-methyl-5-oxo-7H-imidazo[1,5-c]imidazol-6-yl)piperidin-1-yl]-1-oxopropan-2-yl]carbamate has a molecular weight of 636.13 g/mol, XLogP of 4.40, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl N-[(2S)-3-(6-chloronaphthalen-2-yl)sulfonyl-1-[4-(3-methyl-5-oxo-7H-imidazo[1,5-c]imidazol-6-yl)piperidin-1-yl]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 123894347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).