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

C60H70F2N10O8S2 — CID 44634194

IUPAC1-N,4-N-bis[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-[4-(4-fluorobenzoyl)-1,3-thiazol-2-yl]pyrrolidin-3-yl]benzene-1,4-dicarboxamide
SMILESCN[C@@H](C)C(=O)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](NC(=O)[C@H](C)NC)C4CCCCC4)C3)cc2)C[C@H]1c1nc(C(=O)c2ccc(F)cc2)cs1)C1CCCCC1
InChIInChI=1S/C60H70F2N10O8S2/c1-33(63-3)53(75)69-49(35-11-7-5-8-12-35)59(79)71-29-43(27-47(71)57-67-45(31-81-57)51(73)37-19-23-41(61)24-20-37)65-55(77)39-15-17-40(18-16-39)56(78)66-44-28-48(58-68-46(32-82-58)52(74)38-21-25-42(62)26-22-38)72(30-44)60(80)50(36-13-9-6-10-14-36)70-54(76)34(2)64-4/h15-26,31-36,43-44,47-50,63-64H,5-14,27-30H2,1-4H3,(H,65,77)(H,66,78)(H,69,75)(H,70,76)/t33-,34-,43-,44-,47-,48-,49-,50-/m0/s1
InChIKeyYWVZIYIJKKSIBH-NRFDGANMSA-N
MW1161.41 g/mol
LogP6.83
Rot. Bonds20

About 1-N,4-N-bis[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-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-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-[4-(4-fluorobenzoyl)-1,3-thiazol-2-yl]pyrrolidin-3-yl]benzene-1,4-dicarboxamide (PubChem CID 44634194) has the molecular formula C60H70F2N10O8S2 and a molecular weight of 1161.41 g/mol. Its IUPAC name is 1-N,4-N-bis[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-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-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-[4-(4-fluorobenzoyl)-1,3-thiazol-2-yl]pyrrolidin-3-yl]benzene-1,4-dicarboxamide
PubChem CID44634194
Molecular FormulaC60H70F2N10O8S2
Molecular Weight1161.41 g/mol
Exact Mass1160.48
IUPAC Name1-N,4-N-bis[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-[4-(4-fluorobenzoyl)-1,3-thiazol-2-yl]pyrrolidin-3-yl]benzene-1,4-dicarboxamide
SMILESCN[C@@H](C)C(=O)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](NC(=O)[C@H](C)NC)C4CCCCC4)C3)cc2)C[C@H]1c1nc(C(=O)c2ccc(F)cc2)cs1)C1CCCCC1
InChIInChI=1S/C60H70F2N10O8S2/c1-33(63-3)53(75)69-49(35-11-7-5-8-12-35)59(79)71-29-43(27-47(71)57-67-45(31-81-57)51(73)37-19-23-41(61)24-20-37)65-55(77)39-15-17-40(18-16-39)56(78)66-44-28-48(58-68-46(32-82-58)52(74)38-21-25-42(62)26-22-38)72(30-44)60(80)50(36-13-9-6-10-14-36)70-54(76)34(2)64-4/h15-26,31-36,43-44,47-50,63-64H,5-14,27-30H2,1-4H3,(H,65,77)(H,66,78)(H,69,75)(H,70,76)/t33-,34-,43-,44-,47-,48-,49-,50-/m0/s1
InChIKeyYWVZIYIJKKSIBH-NRFDGANMSA-N
XLogP6.83
TPSA241.00 Ų
H-Bond Donors6
H-Bond Acceptors14
Rotatable Bonds20
Heavy Atoms82
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001161.41
LogP ≤ 56.83
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1014

Analyze 1-N,4-N-bis[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-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-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-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-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-[4-(4-fluorobenzoyl)-1,3-thiazol-2-yl]pyrrolidin-3-yl]benzene-1,4-dicarboxamide (CID 44634194) is 1-N,4-N-bis[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-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-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-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-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-[4-(4-fluorobenzoyl)-1,3-thiazol-2-yl]pyrrolidin-3-yl]benzene-1,4-dicarboxamide is CN[C@@H](C)C(=O)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](NC(=O)[C@H](C)NC)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-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-[4-(4-fluorobenzoyl)-1,3-thiazol-2-yl]pyrrolidin-3-yl]benzene-1,4-dicarboxamide?
The InChIKey is YWVZIYIJKKSIBH-NRFDGANMSA-N. The full InChI is InChI=1S/C60H70F2N10O8S2/c1-33(63-3)53(75)69-49(35-11-7-5-8-12-35)59(79)71-29-43(27-47(71)57-67-45(31-81-57)51(73)37-19-23-41(61)24-20-37)65-55(77)39-15-17-40(18-16-39)56(78)66-44-28-48(58-68-46(32-82-58)52(74)38-21-25-42(62)26-22-38)72(30-44)60(80)50(36-13-9-6-10-14-36)70-54(76)34(2)64-4/h15-26,31-36,43-44,47-50,63-64H,5-14,27-30H2,1-4H3,(H,65,77)(H,66,78)(H,69,75)(H,70,76)/t33-,34-,43-,44-,47-,48-,49-,50-/m0/s1.
What are the key properties of 1-N,4-N-bis[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-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-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-[4-(4-fluorobenzoyl)-1,3-thiazol-2-yl]pyrrolidin-3-yl]benzene-1,4-dicarboxamide has a molecular weight of 1161.41 g/mol, XLogP of 6.83, 20 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,4-N-bis[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-[4-(4-fluorobenzoyl)-1,3-thiazol-2-yl]pyrrolidin-3-yl]benzene-1,4-dicarboxamide is sourced from PubChem (CID 44634194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).