[4-[2-[(2S,4R)-4-(2-chlorophenyl)sulfonyl-2-[(1-cyanocyclopropyl)carbamoyl]pyrrolidine-1-carbonyl]azetidin-1-yl]piperidin-1-yl] ethyl carbonate

C27H34ClN5O7S — CID 121281480

IUPAC[4-[2-[(2S,4R)-4-(2-chlorophenyl)sulfonyl-2-[(1-cyanocyclopropyl)carbamoyl]pyrrolidine-1-carbonyl]azetidin-1-yl]piperidin-1-yl] ethyl carbonate
SMILESCCOC(=O)ON1CCC(N2CCC2C(=O)N2C[C@H](S(=O)(=O)c3ccccc3Cl)C[C@H]2C(=O)NC2(C#N)CC2)CC1
InChIInChI=1S/C27H34ClN5O7S/c1-2-39-26(36)40-31-12-7-18(8-13-31)32-14-9-21(32)25(35)33-16-19(41(37,38)23-6-4-3-5-20(23)28)15-22(33)24(34)30-27(17-29)10-11-27/h3-6,18-19,21-22H,2,7-16H2,1H3,(H,30,34)/t19-,21?,22+/m1/s1
InChIKeyDPPPXKSAJBNPQY-QOMKKIOMSA-N
MW608.12 g/mol
LogP1.88
Rot. Bonds8

About [4-[2-[(2S,4R)-4-(2-chlorophenyl)sulfonyl-2-[(1-cyanocyclopropyl)carbamoyl]pyrrolidine-1-carbonyl]azetidin-1-yl]piperidin-1-yl] ethyl carbonate

[4-[2-[(2S,4R)-4-(2-chlorophenyl)sulfonyl-2-[(1-cyanocyclopropyl)carbamoyl]pyrrolidine-1-carbonyl]azetidin-1-yl]piperidin-1-yl] ethyl carbonate (PubChem CID 121281480) has the molecular formula C27H34ClN5O7S and a molecular weight of 608.12 g/mol. Its IUPAC name is [4-[2-[(2S,4R)-4-(2-chlorophenyl)sulfonyl-2-[(1-cyanocyclopropyl)carbamoyl]pyrrolidine-1-carbonyl]azetidin-1-yl]piperidin-1-yl] ethyl carbonate.

Molecular Properties

Compound Name[4-[2-[(2S,4R)-4-(2-chlorophenyl)sulfonyl-2-[(1-cyanocyclopropyl)carbamoyl]pyrrolidine-1-carbonyl]azetidin-1-yl]piperidin-1-yl] ethyl carbonate
PubChem CID121281480
Molecular FormulaC27H34ClN5O7S
Molecular Weight608.12 g/mol
Exact Mass607.19
IUPAC Name[4-[2-[(2S,4R)-4-(2-chlorophenyl)sulfonyl-2-[(1-cyanocyclopropyl)carbamoyl]pyrrolidine-1-carbonyl]azetidin-1-yl]piperidin-1-yl] ethyl carbonate
SMILESCCOC(=O)ON1CCC(N2CCC2C(=O)N2C[C@H](S(=O)(=O)c3ccccc3Cl)C[C@H]2C(=O)NC2(C#N)CC2)CC1
InChIInChI=1S/C27H34ClN5O7S/c1-2-39-26(36)40-31-12-7-18(8-13-31)32-14-9-21(32)25(35)33-16-19(41(37,38)23-6-4-3-5-20(23)28)15-22(33)24(34)30-27(17-29)10-11-27/h3-6,18-19,21-22H,2,7-16H2,1H3,(H,30,34)/t19-,21?,22+/m1/s1
InChIKeyDPPPXKSAJBNPQY-QOMKKIOMSA-N
XLogP1.88
TPSA149.35 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500608.12
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze [4-[2-[(2S,4R)-4-(2-chlorophenyl)sulfonyl-2-[(1-cyanocyclopropyl)carbamoyl]pyrrolidine-1-carbonyl]azetidin-1-yl]piperidin-1-yl] ethyl carbonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-[2-[(2S,4R)-4-(2-chlorophenyl)sulfonyl-2-[(1-cyanocyclopropyl)carbamoyl]pyrrolidine-1-carbonyl]azetidin-1-yl]piperidin-1-yl] ethyl carbonate?
The IUPAC name of [4-[2-[(2S,4R)-4-(2-chlorophenyl)sulfonyl-2-[(1-cyanocyclopropyl)carbamoyl]pyrrolidine-1-carbonyl]azetidin-1-yl]piperidin-1-yl] ethyl carbonate (CID 121281480) is [4-[2-[(2S,4R)-4-(2-chlorophenyl)sulfonyl-2-[(1-cyanocyclopropyl)carbamoyl]pyrrolidine-1-carbonyl]azetidin-1-yl]piperidin-1-yl] ethyl carbonate.
What is the SMILES notation for [4-[2-[(2S,4R)-4-(2-chlorophenyl)sulfonyl-2-[(1-cyanocyclopropyl)carbamoyl]pyrrolidine-1-carbonyl]azetidin-1-yl]piperidin-1-yl] ethyl carbonate?
The canonical SMILES for [4-[2-[(2S,4R)-4-(2-chlorophenyl)sulfonyl-2-[(1-cyanocyclopropyl)carbamoyl]pyrrolidine-1-carbonyl]azetidin-1-yl]piperidin-1-yl] ethyl carbonate is CCOC(=O)ON1CCC(N2CCC2C(=O)N2C[C@H](S(=O)(=O)c3ccccc3Cl)C[C@H]2C(=O)NC2(C#N)CC2)CC1.
What is the InChIKey of [4-[2-[(2S,4R)-4-(2-chlorophenyl)sulfonyl-2-[(1-cyanocyclopropyl)carbamoyl]pyrrolidine-1-carbonyl]azetidin-1-yl]piperidin-1-yl] ethyl carbonate?
The InChIKey is DPPPXKSAJBNPQY-QOMKKIOMSA-N. The full InChI is InChI=1S/C27H34ClN5O7S/c1-2-39-26(36)40-31-12-7-18(8-13-31)32-14-9-21(32)25(35)33-16-19(41(37,38)23-6-4-3-5-20(23)28)15-22(33)24(34)30-27(17-29)10-11-27/h3-6,18-19,21-22H,2,7-16H2,1H3,(H,30,34)/t19-,21?,22+/m1/s1.
What are the key properties of [4-[2-[(2S,4R)-4-(2-chlorophenyl)sulfonyl-2-[(1-cyanocyclopropyl)carbamoyl]pyrrolidine-1-carbonyl]azetidin-1-yl]piperidin-1-yl] ethyl carbonate?
[4-[2-[(2S,4R)-4-(2-chlorophenyl)sulfonyl-2-[(1-cyanocyclopropyl)carbamoyl]pyrrolidine-1-carbonyl]azetidin-1-yl]piperidin-1-yl] ethyl carbonate has a molecular weight of 608.12 g/mol, XLogP of 1.88, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[(2S,4R)-4-(2-chlorophenyl)sulfonyl-2-[(1-cyanocyclopropyl)carbamoyl]pyrrolidine-1-carbonyl]azetidin-1-yl]piperidin-1-yl] ethyl carbonate is sourced from PubChem (CID 121281480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).