2-chloroethyl-[(2S)-3-(6-chloronaphthalen-2-yl)sulfonyl-1-[4-(2-methyl-7-oxo-3,5-dihydroimidazo[1,5-c]imidazol-6-yl)piperidin-1-yl]-1-oxopropan-2-yl]carbamic acid

C27H31Cl2N5O6S — CID 66852659

IUPAC2-chloroethyl-[(2S)-3-(6-chloronaphthalen-2-yl)sulfonyl-1-[4-(2-methyl-7-oxo-3,5-dihydroimidazo[1,5-c]imidazol-6-yl)piperidin-1-yl]-1-oxopropan-2-yl]carbamic acid
SMILESCN1C=C2C(=O)N(C3CCN(C(=O)[C@@H](CS(=O)(=O)c4ccc5cc(Cl)ccc5c4)N(CCCl)C(=O)O)CC3)CN2C1
InChIInChI=1S/C27H31Cl2N5O6S/c1-30-14-23-26(36)34(17-32(23)16-30)21-6-9-31(10-7-21)25(35)24(33(11-8-28)27(37)38)15-41(39,40)22-5-3-18-12-20(29)4-2-19(18)13-22/h2-5,12-14,21,24H,6-11,15-17H2,1H3,(H,37,38)/t24-/m1/s1
InChIKeyFTERMKGJXJMQKH-XMMPIXPASA-N
MW624.55 g/mol
LogP2.69
Rot. Bonds8

About 2-chloroethyl-[(2S)-3-(6-chloronaphthalen-2-yl)sulfonyl-1-[4-(2-methyl-7-oxo-3,5-dihydroimidazo[1,5-c]imidazol-6-yl)piperidin-1-yl]-1-oxopropan-2-yl]carbamic acid

2-chloroethyl-[(2S)-3-(6-chloronaphthalen-2-yl)sulfonyl-1-[4-(2-methyl-7-oxo-3,5-dihydroimidazo[1,5-c]imidazol-6-yl)piperidin-1-yl]-1-oxopropan-2-yl]carbamic acid (PubChem CID 66852659) has the molecular formula C27H31Cl2N5O6S and a molecular weight of 624.55 g/mol. Its IUPAC name is 2-chloroethyl-[(2S)-3-(6-chloronaphthalen-2-yl)sulfonyl-1-[4-(2-methyl-7-oxo-3,5-dihydroimidazo[1,5-c]imidazol-6-yl)piperidin-1-yl]-1-oxopropan-2-yl]carbamic acid.

Molecular Properties

Compound Name2-chloroethyl-[(2S)-3-(6-chloronaphthalen-2-yl)sulfonyl-1-[4-(2-methyl-7-oxo-3,5-dihydroimidazo[1,5-c]imidazol-6-yl)piperidin-1-yl]-1-oxopropan-2-yl]carbamic acid
PubChem CID66852659
Molecular FormulaC27H31Cl2N5O6S
Molecular Weight624.55 g/mol
Exact Mass623.14
IUPAC Name2-chloroethyl-[(2S)-3-(6-chloronaphthalen-2-yl)sulfonyl-1-[4-(2-methyl-7-oxo-3,5-dihydroimidazo[1,5-c]imidazol-6-yl)piperidin-1-yl]-1-oxopropan-2-yl]carbamic acid
SMILESCN1C=C2C(=O)N(C3CCN(C(=O)[C@@H](CS(=O)(=O)c4ccc5cc(Cl)ccc5c4)N(CCCl)C(=O)O)CC3)CN2C1
InChIInChI=1S/C27H31Cl2N5O6S/c1-30-14-23-26(36)34(17-32(23)16-30)21-6-9-31(10-7-21)25(35)24(33(11-8-28)27(37)38)15-41(39,40)22-5-3-18-12-20(29)4-2-19(18)13-22/h2-5,12-14,21,24H,6-11,15-17H2,1H3,(H,37,38)/t24-/m1/s1
InChIKeyFTERMKGJXJMQKH-XMMPIXPASA-N
XLogP2.69
TPSA121.78 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500624.55
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-chloroethyl-[(2S)-3-(6-chloronaphthalen-2-yl)sulfonyl-1-[4-(2-methyl-7-oxo-3,5-dihydroimidazo[1,5-c]imidazol-6-yl)piperidin-1-yl]-1-oxopropan-2-yl]carbamic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-chloroethyl-[(2S)-3-(6-chloronaphthalen-2-yl)sulfonyl-1-[4-(2-methyl-7-oxo-3,5-dihydroimidazo[1,5-c]imidazol-6-yl)piperidin-1-yl]-1-oxopropan-2-yl]carbamic acid?
The IUPAC name of 2-chloroethyl-[(2S)-3-(6-chloronaphthalen-2-yl)sulfonyl-1-[4-(2-methyl-7-oxo-3,5-dihydroimidazo[1,5-c]imidazol-6-yl)piperidin-1-yl]-1-oxopropan-2-yl]carbamic acid (CID 66852659) is 2-chloroethyl-[(2S)-3-(6-chloronaphthalen-2-yl)sulfonyl-1-[4-(2-methyl-7-oxo-3,5-dihydroimidazo[1,5-c]imidazol-6-yl)piperidin-1-yl]-1-oxopropan-2-yl]carbamic acid.
What is the SMILES notation for 2-chloroethyl-[(2S)-3-(6-chloronaphthalen-2-yl)sulfonyl-1-[4-(2-methyl-7-oxo-3,5-dihydroimidazo[1,5-c]imidazol-6-yl)piperidin-1-yl]-1-oxopropan-2-yl]carbamic acid?
The canonical SMILES for 2-chloroethyl-[(2S)-3-(6-chloronaphthalen-2-yl)sulfonyl-1-[4-(2-methyl-7-oxo-3,5-dihydroimidazo[1,5-c]imidazol-6-yl)piperidin-1-yl]-1-oxopropan-2-yl]carbamic acid is CN1C=C2C(=O)N(C3CCN(C(=O)[C@@H](CS(=O)(=O)c4ccc5cc(Cl)ccc5c4)N(CCCl)C(=O)O)CC3)CN2C1.
What is the InChIKey of 2-chloroethyl-[(2S)-3-(6-chloronaphthalen-2-yl)sulfonyl-1-[4-(2-methyl-7-oxo-3,5-dihydroimidazo[1,5-c]imidazol-6-yl)piperidin-1-yl]-1-oxopropan-2-yl]carbamic acid?
The InChIKey is FTERMKGJXJMQKH-XMMPIXPASA-N. The full InChI is InChI=1S/C27H31Cl2N5O6S/c1-30-14-23-26(36)34(17-32(23)16-30)21-6-9-31(10-7-21)25(35)24(33(11-8-28)27(37)38)15-41(39,40)22-5-3-18-12-20(29)4-2-19(18)13-22/h2-5,12-14,21,24H,6-11,15-17H2,1H3,(H,37,38)/t24-/m1/s1.
What are the key properties of 2-chloroethyl-[(2S)-3-(6-chloronaphthalen-2-yl)sulfonyl-1-[4-(2-methyl-7-oxo-3,5-dihydroimidazo[1,5-c]imidazol-6-yl)piperidin-1-yl]-1-oxopropan-2-yl]carbamic acid?
2-chloroethyl-[(2S)-3-(6-chloronaphthalen-2-yl)sulfonyl-1-[4-(2-methyl-7-oxo-3,5-dihydroimidazo[1,5-c]imidazol-6-yl)piperidin-1-yl]-1-oxopropan-2-yl]carbamic acid has a molecular weight of 624.55 g/mol, XLogP of 2.69, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloroethyl-[(2S)-3-(6-chloronaphthalen-2-yl)sulfonyl-1-[4-(2-methyl-7-oxo-3,5-dihydroimidazo[1,5-c]imidazol-6-yl)piperidin-1-yl]-1-oxopropan-2-yl]carbamic acid is sourced from PubChem (CID 66852659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).