1-N,4-N-bis[(3S,5S)-1-[(2S)-2-amino-2-cyclohexylacetyl]-5-[4-(4-fluorobenzoyl)-1,3-thiazol-2-yl]pyrrolidin-3-yl]benzene-1,4-dicarboxamide

C52H56F2N8O6S2 — CID 88562944

IUPAC1-N,4-N-bis[(3S,5S)-1-[(2S)-2-amino-2-cyclohexylacetyl]-5-[4-(4-fluorobenzoyl)-1,3-thiazol-2-yl]pyrrolidin-3-yl]benzene-1,4-dicarboxamide
SMILESN[C@H](C(=O)N1C[C@@H](NC(=O)c2ccc(C(=O)N[C@H]3C[C@@H](c4nc(C(=O)c5ccc(F)cc5)cs4)N(C(=O)[C@@H](N)C4CCCCC4)C3)cc2)C[C@H]1c1nc(C(=O)c2ccc(F)cc2)cs1)C1CCCCC1
InChIInChI=1S/C52H56F2N8O6S2/c53-35-19-15-31(16-20-35)45(63)39-27-69-49(59-39)41-23-37(25-61(41)51(67)43(55)29-7-3-1-4-8-29)57-47(65)33-11-13-34(14-12-33)48(66)58-38-24-42(62(26-38)52(68)44(56)30-9-5-2-6-10-30)50-60-40(28-70-50)46(64)32-17-21-36(54)22-18-32/h11-22,27-30,37-38,41-44H,1-10,23-26,55-56H2,(H,57,65)(H,58,66)/t37-,38-,41-,42-,43-,44-/m0/s1
InChIKeyXHPKVNJOUUDALT-PUOKLQSYSA-N
MW991.20 g/mol
LogP7.30
Rot. Bonds14

About 1-N,4-N-bis[(3S,5S)-1-[(2S)-2-amino-2-cyclohexylacetyl]-5-[4-(4-fluorobenzoyl)-1,3-thiazol-2-yl]pyrrolidin-3-yl]benzene-1,4-dicarboxamide

1-N,4-N-bis[(3S,5S)-1-[(2S)-2-amino-2-cyclohexylacetyl]-5-[4-(4-fluorobenzoyl)-1,3-thiazol-2-yl]pyrrolidin-3-yl]benzene-1,4-dicarboxamide (PubChem CID 88562944) has the molecular formula C52H56F2N8O6S2 and a molecular weight of 991.20 g/mol. Its IUPAC name is 1-N,4-N-bis[(3S,5S)-1-[(2S)-2-amino-2-cyclohexylacetyl]-5-[4-(4-fluorobenzoyl)-1,3-thiazol-2-yl]pyrrolidin-3-yl]benzene-1,4-dicarboxamide.

Molecular Properties

Compound Name1-N,4-N-bis[(3S,5S)-1-[(2S)-2-amino-2-cyclohexylacetyl]-5-[4-(4-fluorobenzoyl)-1,3-thiazol-2-yl]pyrrolidin-3-yl]benzene-1,4-dicarboxamide
PubChem CID88562944
Molecular FormulaC52H56F2N8O6S2
Molecular Weight991.20 g/mol
Exact Mass990.37
IUPAC Name1-N,4-N-bis[(3S,5S)-1-[(2S)-2-amino-2-cyclohexylacetyl]-5-[4-(4-fluorobenzoyl)-1,3-thiazol-2-yl]pyrrolidin-3-yl]benzene-1,4-dicarboxamide
SMILESN[C@H](C(=O)N1C[C@@H](NC(=O)c2ccc(C(=O)N[C@H]3C[C@@H](c4nc(C(=O)c5ccc(F)cc5)cs4)N(C(=O)[C@@H](N)C4CCCCC4)C3)cc2)C[C@H]1c1nc(C(=O)c2ccc(F)cc2)cs1)C1CCCCC1
InChIInChI=1S/C52H56F2N8O6S2/c53-35-19-15-31(16-20-35)45(63)39-27-69-49(59-39)41-23-37(25-61(41)51(67)43(55)29-7-3-1-4-8-29)57-47(65)33-11-13-34(14-12-33)48(66)58-38-24-42(62(26-38)52(68)44(56)30-9-5-2-6-10-30)50-60-40(28-70-50)46(64)32-17-21-36(54)22-18-32/h11-22,27-30,37-38,41-44H,1-10,23-26,55-56H2,(H,57,65)(H,58,66)/t37-,38-,41-,42-,43-,44-/m0/s1
InChIKeyXHPKVNJOUUDALT-PUOKLQSYSA-N
XLogP7.30
TPSA210.78 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500991.20
LogP ≤ 57.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Analyze 1-N,4-N-bis[(3S,5S)-1-[(2S)-2-amino-2-cyclohexylacetyl]-5-[4-(4-fluorobenzoyl)-1,3-thiazol-2-yl]pyrrolidin-3-yl]benzene-1,4-dicarboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-N,4-N-bis[(3S,5S)-1-[(2S)-2-amino-2-cyclohexylacetyl]-5-[4-(4-fluorobenzoyl)-1,3-thiazol-2-yl]pyrrolidin-3-yl]benzene-1,4-dicarboxamide?
The IUPAC name of 1-N,4-N-bis[(3S,5S)-1-[(2S)-2-amino-2-cyclohexylacetyl]-5-[4-(4-fluorobenzoyl)-1,3-thiazol-2-yl]pyrrolidin-3-yl]benzene-1,4-dicarboxamide (CID 88562944) is 1-N,4-N-bis[(3S,5S)-1-[(2S)-2-amino-2-cyclohexylacetyl]-5-[4-(4-fluorobenzoyl)-1,3-thiazol-2-yl]pyrrolidin-3-yl]benzene-1,4-dicarboxamide.
What is the SMILES notation for 1-N,4-N-bis[(3S,5S)-1-[(2S)-2-amino-2-cyclohexylacetyl]-5-[4-(4-fluorobenzoyl)-1,3-thiazol-2-yl]pyrrolidin-3-yl]benzene-1,4-dicarboxamide?
The canonical SMILES for 1-N,4-N-bis[(3S,5S)-1-[(2S)-2-amino-2-cyclohexylacetyl]-5-[4-(4-fluorobenzoyl)-1,3-thiazol-2-yl]pyrrolidin-3-yl]benzene-1,4-dicarboxamide is N[C@H](C(=O)N1C[C@@H](NC(=O)c2ccc(C(=O)N[C@H]3C[C@@H](c4nc(C(=O)c5ccc(F)cc5)cs4)N(C(=O)[C@@H](N)C4CCCCC4)C3)cc2)C[C@H]1c1nc(C(=O)c2ccc(F)cc2)cs1)C1CCCCC1.
What is the InChIKey of 1-N,4-N-bis[(3S,5S)-1-[(2S)-2-amino-2-cyclohexylacetyl]-5-[4-(4-fluorobenzoyl)-1,3-thiazol-2-yl]pyrrolidin-3-yl]benzene-1,4-dicarboxamide?
The InChIKey is XHPKVNJOUUDALT-PUOKLQSYSA-N. The full InChI is InChI=1S/C52H56F2N8O6S2/c53-35-19-15-31(16-20-35)45(63)39-27-69-49(59-39)41-23-37(25-61(41)51(67)43(55)29-7-3-1-4-8-29)57-47(65)33-11-13-34(14-12-33)48(66)58-38-24-42(62(26-38)52(68)44(56)30-9-5-2-6-10-30)50-60-40(28-70-50)46(64)32-17-21-36(54)22-18-32/h11-22,27-30,37-38,41-44H,1-10,23-26,55-56H2,(H,57,65)(H,58,66)/t37-,38-,41-,42-,43-,44-/m0/s1.
What are the key properties of 1-N,4-N-bis[(3S,5S)-1-[(2S)-2-amino-2-cyclohexylacetyl]-5-[4-(4-fluorobenzoyl)-1,3-thiazol-2-yl]pyrrolidin-3-yl]benzene-1,4-dicarboxamide?
1-N,4-N-bis[(3S,5S)-1-[(2S)-2-amino-2-cyclohexylacetyl]-5-[4-(4-fluorobenzoyl)-1,3-thiazol-2-yl]pyrrolidin-3-yl]benzene-1,4-dicarboxamide has a molecular weight of 991.20 g/mol, XLogP of 7.30, 14 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,4-N-bis[(3S,5S)-1-[(2S)-2-amino-2-cyclohexylacetyl]-5-[4-(4-fluorobenzoyl)-1,3-thiazol-2-yl]pyrrolidin-3-yl]benzene-1,4-dicarboxamide is sourced from PubChem (CID 88562944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).