N-[1-[[(2S)-1-[2-[(3S)-3-[2-(5-chlorothiophen-2-yl)ethenylsulfonylamino]-2-oxopiperidin-1-yl]acetyl]pyrrolidin-2-yl]methyl]pyrrolidin-3-yl]-3-methoxy-N-methylpropanamide

C27H40ClN5O6S2 — CID 90763169

IUPACN-[1-[[(2S)-1-[2-[(3S)-3-[2-(5-chlorothiophen-2-yl)ethenylsulfonylamino]-2-oxopiperidin-1-yl]acetyl]pyrrolidin-2-yl]methyl]pyrrolidin-3-yl]-3-methoxy-N-methylpropanamide
SMILESCOCCC(=O)N(C)C1CCN(C[C@@H]2CCCN2C(=O)CN2CCC[C@H](NS(=O)(=O)C=Cc3ccc(Cl)s3)C2=O)C1
InChIInChI=1S/C27H40ClN5O6S2/c1-30(25(34)10-15-39-2)20-9-14-31(17-20)18-21-5-3-13-33(21)26(35)19-32-12-4-6-23(27(32)36)29-41(37,38)16-11-22-7-8-24(28)40-22/h7-8,11,16,20-21,23,29H,3-6,9-10,12-15,17-19H2,1-2H3/t20?,21-,23-/m0/s1
InChIKeyZEJIKXORXUOFQH-ZXNYFWILSA-N
MW630.23 g/mol
LogP1.84
Rot. Bonds12

About N-[1-[[(2S)-1-[2-[(3S)-3-[2-(5-chlorothiophen-2-yl)ethenylsulfonylamino]-2-oxopiperidin-1-yl]acetyl]pyrrolidin-2-yl]methyl]pyrrolidin-3-yl]-3-methoxy-N-methylpropanamide

N-[1-[[(2S)-1-[2-[(3S)-3-[2-(5-chlorothiophen-2-yl)ethenylsulfonylamino]-2-oxopiperidin-1-yl]acetyl]pyrrolidin-2-yl]methyl]pyrrolidin-3-yl]-3-methoxy-N-methylpropanamide (PubChem CID 90763169) has the molecular formula C27H40ClN5O6S2 and a molecular weight of 630.23 g/mol. Its IUPAC name is N-[1-[[(2S)-1-[2-[(3S)-3-[2-(5-chlorothiophen-2-yl)ethenylsulfonylamino]-2-oxopiperidin-1-yl]acetyl]pyrrolidin-2-yl]methyl]pyrrolidin-3-yl]-3-methoxy-N-methylpropanamide.

Molecular Properties

Compound NameN-[1-[[(2S)-1-[2-[(3S)-3-[2-(5-chlorothiophen-2-yl)ethenylsulfonylamino]-2-oxopiperidin-1-yl]acetyl]pyrrolidin-2-yl]methyl]pyrrolidin-3-yl]-3-methoxy-N-methylpropanamide
PubChem CID90763169
Molecular FormulaC27H40ClN5O6S2
Molecular Weight630.23 g/mol
Exact Mass629.21
IUPAC NameN-[1-[[(2S)-1-[2-[(3S)-3-[2-(5-chlorothiophen-2-yl)ethenylsulfonylamino]-2-oxopiperidin-1-yl]acetyl]pyrrolidin-2-yl]methyl]pyrrolidin-3-yl]-3-methoxy-N-methylpropanamide
SMILESCOCCC(=O)N(C)C1CCN(C[C@@H]2CCCN2C(=O)CN2CCC[C@H](NS(=O)(=O)C=Cc3ccc(Cl)s3)C2=O)C1
InChIInChI=1S/C27H40ClN5O6S2/c1-30(25(34)10-15-39-2)20-9-14-31(17-20)18-21-5-3-13-33(21)26(35)19-32-12-4-6-23(27(32)36)29-41(37,38)16-11-22-7-8-24(28)40-22/h7-8,11,16,20-21,23,29H,3-6,9-10,12-15,17-19H2,1-2H3/t20?,21-,23-/m0/s1
InChIKeyZEJIKXORXUOFQH-ZXNYFWILSA-N
XLogP1.84
TPSA119.57 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500630.23
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

1-[1-[[1-[2-[3-[[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonylamino]-2-oxopiperidin-1-yl]acetyl]pyrrolidin-2-yl]methyl]pyrrolidin-3-yl]-3-ethyl-1-methylurea
CID 20580792
1-[1-[[1-[2-[3-[[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonylamino]-2-oxopiperidin-1-yl]acetyl]pyrrolidin-2-yl]methyl]pyrrolidin-3-yl]-1-methyl-3-phenylurea
CID 20580786
N-[1-[[1-[2-[3-[[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonylamino]-2-oxopiperidin-1-yl]acetyl]pyrrolidin-2-yl]methyl]pyrrolidin-3-yl]-N-methylthiophene-2-carboxamide
CID 20581541
2-(5-chlorothiophen-2-yl)-N-[(3S)-1-[2-[(2S)-2-[(3-methylsulfonylpyrrolidin-1-yl)methyl]pyrrolidin-1-yl]-2-oxoethyl]-2-oxopiperidin-3-yl]ethenesulfonamide
CID 91137309
(E)-2-(5-chlorothiophen-2-yl)-N-[1-[2-[2-[(4-methylpiperidin-1-yl)methyl]pyrrolidin-1-yl]-2-oxoethyl]-2-oxopiperidin-3-yl]ethenesulfonamide
CID 20580959
2-(5-chlorothiophen-2-yl)-N-[(3S)-1-[2-[(2S)-2-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]-2-oxoethyl]-2-oxopiperidin-3-yl]ethenesulfonamide
CID 91258591
(E)-2-(5-chlorothiophen-2-yl)-N-[1-[2-[2-[[4-(2-methylpropanoyl)piperazin-1-yl]methyl]pyrrolidin-1-yl]-2-oxoethyl]-2-oxopiperidin-3-yl]ethenesulfonamide
CID 20580952
4-[[1-[2-[3-[[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonylamino]-2-oxopiperidin-1-yl]acetyl]pyrrolidin-2-yl]methyl]-N-propylpiperazine-1-carboxamide
CID 20581082
(E)-2-(5-chlorothiophen-2-yl)-N-[1-[2-[2-[(2-methylpiperidin-1-yl)methyl]pyrrolidin-1-yl]-2-oxoethyl]-2-oxopiperidin-3-yl]ethenesulfonamide
CID 20580936
4-[[(2S)-1-[2-[(3S)-3-[[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonylamino]-2-oxopiperidin-1-yl]acetyl]pyrrolidin-2-yl]methyl]-N-cyclohexylpiperazine-1-carboxamide
CID 59056923
methyl 1-[1-[2-[3-[[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonylamino]-2-oxopiperidin-1-yl]acetyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate
CID 20581502
N-[[(2S)-1-[2-[(3S)-3-[2-(5-chlorothiophen-2-yl)ethenylsulfonylamino]-2-oxopiperidin-1-yl]acetyl]pyrrolidin-2-yl]methyl]-3-methylbutanamide
CID 90700134

Frequently Asked Questions

What is the IUPAC name of N-[1-[[(2S)-1-[2-[(3S)-3-[2-(5-chlorothiophen-2-yl)ethenylsulfonylamino]-2-oxopiperidin-1-yl]acetyl]pyrrolidin-2-yl]methyl]pyrrolidin-3-yl]-3-methoxy-N-methylpropanamide?
The IUPAC name of N-[1-[[(2S)-1-[2-[(3S)-3-[2-(5-chlorothiophen-2-yl)ethenylsulfonylamino]-2-oxopiperidin-1-yl]acetyl]pyrrolidin-2-yl]methyl]pyrrolidin-3-yl]-3-methoxy-N-methylpropanamide (CID 90763169) is N-[1-[[(2S)-1-[2-[(3S)-3-[2-(5-chlorothiophen-2-yl)ethenylsulfonylamino]-2-oxopiperidin-1-yl]acetyl]pyrrolidin-2-yl]methyl]pyrrolidin-3-yl]-3-methoxy-N-methylpropanamide.
What is the SMILES notation for N-[1-[[(2S)-1-[2-[(3S)-3-[2-(5-chlorothiophen-2-yl)ethenylsulfonylamino]-2-oxopiperidin-1-yl]acetyl]pyrrolidin-2-yl]methyl]pyrrolidin-3-yl]-3-methoxy-N-methylpropanamide?
The canonical SMILES for N-[1-[[(2S)-1-[2-[(3S)-3-[2-(5-chlorothiophen-2-yl)ethenylsulfonylamino]-2-oxopiperidin-1-yl]acetyl]pyrrolidin-2-yl]methyl]pyrrolidin-3-yl]-3-methoxy-N-methylpropanamide is COCCC(=O)N(C)C1CCN(C[C@@H]2CCCN2C(=O)CN2CCC[C@H](NS(=O)(=O)C=Cc3ccc(Cl)s3)C2=O)C1.
What is the InChIKey of N-[1-[[(2S)-1-[2-[(3S)-3-[2-(5-chlorothiophen-2-yl)ethenylsulfonylamino]-2-oxopiperidin-1-yl]acetyl]pyrrolidin-2-yl]methyl]pyrrolidin-3-yl]-3-methoxy-N-methylpropanamide?
The InChIKey is ZEJIKXORXUOFQH-ZXNYFWILSA-N. The full InChI is InChI=1S/C27H40ClN5O6S2/c1-30(25(34)10-15-39-2)20-9-14-31(17-20)18-21-5-3-13-33(21)26(35)19-32-12-4-6-23(27(32)36)29-41(37,38)16-11-22-7-8-24(28)40-22/h7-8,11,16,20-21,23,29H,3-6,9-10,12-15,17-19H2,1-2H3/t20?,21-,23-/m0/s1.
What are the key properties of N-[1-[[(2S)-1-[2-[(3S)-3-[2-(5-chlorothiophen-2-yl)ethenylsulfonylamino]-2-oxopiperidin-1-yl]acetyl]pyrrolidin-2-yl]methyl]pyrrolidin-3-yl]-3-methoxy-N-methylpropanamide?
N-[1-[[(2S)-1-[2-[(3S)-3-[2-(5-chlorothiophen-2-yl)ethenylsulfonylamino]-2-oxopiperidin-1-yl]acetyl]pyrrolidin-2-yl]methyl]pyrrolidin-3-yl]-3-methoxy-N-methylpropanamide has a molecular weight of 630.23 g/mol, XLogP of 1.84, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[[(2S)-1-[2-[(3S)-3-[2-(5-chlorothiophen-2-yl)ethenylsulfonylamino]-2-oxopiperidin-1-yl]acetyl]pyrrolidin-2-yl]methyl]pyrrolidin-3-yl]-3-methoxy-N-methylpropanamide is sourced from PubChem (CID 90763169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).