1-[(3aR,6aS)-5-[[4-[2-[4-[1-[(3aR,6aS)-5-[(2-chlorophenyl)methyl-methylamino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazole-4-carbonyl]piperazin-1-yl]cyclopropyl]-2-chlorophenyl]methyl-methylamino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazole-4-carboxamide

C47H57Cl2N11O4 — CID 145315883

IUPAC1-[(3aR,6aS)-5-[[4-[2-[4-[1-[(3aR,6aS)-5-[(2-chlorophenyl)methyl-methylamino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazole-4-carbonyl]piperazin-1-yl]cyclopropyl]-2-chlorophenyl]methyl-methylamino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazole-4-carboxamide
SMILESCN(Cc1ccc(C2CC2N2CCN(C(=O)c3cnn(C(=O)N4C[C@H]5CC(N(C)Cc6ccccc6Cl)C[C@H]5C4)c3)CC2)cc1Cl)C1C[C@@H]2CN(C(=O)n3cc(C(N)=O)cn3)C[C@@H]2C1
InChIInChI=1S/C47H57Cl2N11O4/c1-53(21-30-5-3-4-6-41(30)48)38-13-32-25-58(26-33(32)14-38)47(64)60-28-37(20-52-60)45(62)56-11-9-55(10-12-56)43-18-40(43)29-7-8-31(42(49)17-29)22-54(2)39-15-34-23-57(24-35(34)16-39)46(63)59-27-36(19-51-59)44(50)61/h3-8,17,19-20,27-28,32-35,38-40,43H,9-16,18,21-26H2,1-2H3,(H2,50,61)/t32-,33+,34-,35+,38?,39?,40?,43?
InChIKeyGVIPWUGGAMJCRL-LSPBJIOESA-N
MW910.95 g/mol
LogP5.42
Rot. Bonds10

About 1-[(3aR,6aS)-5-[[4-[2-[4-[1-[(3aR,6aS)-5-[(2-chlorophenyl)methyl-methylamino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazole-4-carbonyl]piperazin-1-yl]cyclopropyl]-2-chlorophenyl]methyl-methylamino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazole-4-carboxamide

1-[(3aR,6aS)-5-[[4-[2-[4-[1-[(3aR,6aS)-5-[(2-chlorophenyl)methyl-methylamino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazole-4-carbonyl]piperazin-1-yl]cyclopropyl]-2-chlorophenyl]methyl-methylamino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazole-4-carboxamide (PubChem CID 145315883) has the molecular formula C47H57Cl2N11O4 and a molecular weight of 910.95 g/mol. Its IUPAC name is 1-[(3aR,6aS)-5-[[4-[2-[4-[1-[(3aR,6aS)-5-[(2-chlorophenyl)methyl-methylamino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazole-4-carbonyl]piperazin-1-yl]cyclopropyl]-2-chlorophenyl]methyl-methylamino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-[(3aR,6aS)-5-[[4-[2-[4-[1-[(3aR,6aS)-5-[(2-chlorophenyl)methyl-methylamino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazole-4-carbonyl]piperazin-1-yl]cyclopropyl]-2-chlorophenyl]methyl-methylamino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazole-4-carboxamide
PubChem CID145315883
Molecular FormulaC47H57Cl2N11O4
Molecular Weight910.95 g/mol
Exact Mass909.40
IUPAC Name1-[(3aR,6aS)-5-[[4-[2-[4-[1-[(3aR,6aS)-5-[(2-chlorophenyl)methyl-methylamino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazole-4-carbonyl]piperazin-1-yl]cyclopropyl]-2-chlorophenyl]methyl-methylamino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazole-4-carboxamide
SMILESCN(Cc1ccc(C2CC2N2CCN(C(=O)c3cnn(C(=O)N4C[C@H]5CC(N(C)Cc6ccccc6Cl)C[C@H]5C4)c3)CC2)cc1Cl)C1C[C@@H]2CN(C(=O)n3cc(C(N)=O)cn3)C[C@@H]2C1
InChIInChI=1S/C47H57Cl2N11O4/c1-53(21-30-5-3-4-6-41(30)48)38-13-32-25-58(26-33(32)14-38)47(64)60-28-37(20-52-60)45(62)56-11-9-55(10-12-56)43-18-40(43)29-7-8-31(42(49)17-29)22-54(2)39-15-34-23-57(24-35(34)16-39)46(63)59-27-36(19-51-59)44(50)61/h3-8,17,19-20,27-28,32-35,38-40,43H,9-16,18,21-26H2,1-2H3,(H2,50,61)/t32-,33+,34-,35+,38?,39?,40?,43?
InChIKeyGVIPWUGGAMJCRL-LSPBJIOESA-N
XLogP5.42
TPSA149.38 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500910.95
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze 1-[(3aR,6aS)-5-[[4-[2-[4-[1-[(3aR,6aS)-5-[(2-chlorophenyl)methyl-methylamino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazole-4-carbonyl]piperazin-1-yl]cyclopropyl]-2-chlorophenyl]methyl-methylamino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazole-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(3aR,6aS)-5-[[4-[2-[4-[1-[(3aR,6aS)-5-[(2-chlorophenyl)methyl-methylamino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazole-4-carbonyl]piperazin-1-yl]cyclopropyl]-2-chlorophenyl]methyl-methylamino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazole-4-carboxamide?
The IUPAC name of 1-[(3aR,6aS)-5-[[4-[2-[4-[1-[(3aR,6aS)-5-[(2-chlorophenyl)methyl-methylamino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazole-4-carbonyl]piperazin-1-yl]cyclopropyl]-2-chlorophenyl]methyl-methylamino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazole-4-carboxamide (CID 145315883) is 1-[(3aR,6aS)-5-[[4-[2-[4-[1-[(3aR,6aS)-5-[(2-chlorophenyl)methyl-methylamino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazole-4-carbonyl]piperazin-1-yl]cyclopropyl]-2-chlorophenyl]methyl-methylamino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazole-4-carboxamide.
What is the SMILES notation for 1-[(3aR,6aS)-5-[[4-[2-[4-[1-[(3aR,6aS)-5-[(2-chlorophenyl)methyl-methylamino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazole-4-carbonyl]piperazin-1-yl]cyclopropyl]-2-chlorophenyl]methyl-methylamino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazole-4-carboxamide?
The canonical SMILES for 1-[(3aR,6aS)-5-[[4-[2-[4-[1-[(3aR,6aS)-5-[(2-chlorophenyl)methyl-methylamino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazole-4-carbonyl]piperazin-1-yl]cyclopropyl]-2-chlorophenyl]methyl-methylamino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazole-4-carboxamide is CN(Cc1ccc(C2CC2N2CCN(C(=O)c3cnn(C(=O)N4C[C@H]5CC(N(C)Cc6ccccc6Cl)C[C@H]5C4)c3)CC2)cc1Cl)C1C[C@@H]2CN(C(=O)n3cc(C(N)=O)cn3)C[C@@H]2C1.
What is the InChIKey of 1-[(3aR,6aS)-5-[[4-[2-[4-[1-[(3aR,6aS)-5-[(2-chlorophenyl)methyl-methylamino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazole-4-carbonyl]piperazin-1-yl]cyclopropyl]-2-chlorophenyl]methyl-methylamino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazole-4-carboxamide?
The InChIKey is GVIPWUGGAMJCRL-LSPBJIOESA-N. The full InChI is InChI=1S/C47H57Cl2N11O4/c1-53(21-30-5-3-4-6-41(30)48)38-13-32-25-58(26-33(32)14-38)47(64)60-28-37(20-52-60)45(62)56-11-9-55(10-12-56)43-18-40(43)29-7-8-31(42(49)17-29)22-54(2)39-15-34-23-57(24-35(34)16-39)46(63)59-27-36(19-51-59)44(50)61/h3-8,17,19-20,27-28,32-35,38-40,43H,9-16,18,21-26H2,1-2H3,(H2,50,61)/t32-,33+,34-,35+,38?,39?,40?,43?.
What are the key properties of 1-[(3aR,6aS)-5-[[4-[2-[4-[1-[(3aR,6aS)-5-[(2-chlorophenyl)methyl-methylamino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazole-4-carbonyl]piperazin-1-yl]cyclopropyl]-2-chlorophenyl]methyl-methylamino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazole-4-carboxamide?
1-[(3aR,6aS)-5-[[4-[2-[4-[1-[(3aR,6aS)-5-[(2-chlorophenyl)methyl-methylamino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazole-4-carbonyl]piperazin-1-yl]cyclopropyl]-2-chlorophenyl]methyl-methylamino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazole-4-carboxamide has a molecular weight of 910.95 g/mol, XLogP of 5.42, 10 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aR,6aS)-5-[[4-[2-[4-[1-[(3aR,6aS)-5-[(2-chlorophenyl)methyl-methylamino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazole-4-carbonyl]piperazin-1-yl]cyclopropyl]-2-chlorophenyl]methyl-methylamino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazole-4-carboxamide is sourced from PubChem (CID 145315883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).