tert-butyl N-[(1S)-1-cyclohexyl-2-[(2S,4S)-4-[[4-[2-[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-5-[4-(4-fluorobenzoyl)-1,3-thiazol-2-yl]pyrrolidin-3-yl]acetyl]benzoyl]amino]-2-[4-(4-fluorobenzoyl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate

C63H73F2N7O10S2 — CID 58038986

IUPACtert-butyl N-[(1S)-1-cyclohexyl-2-[(2S,4S)-4-[[4-[2-[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-5-[4-(4-fluorobenzoyl)-1,3-thiazol-2-yl]pyrrolidin-3-yl]acetyl]benzoyl]amino]-2-[4-(4-fluorobenzoyl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H](C(=O)N1C[C@@H](CC(=O)c2ccc(C(=O)N[C@H]3C[C@@H](c4nc(C(=O)c5ccc(F)cc5)cs4)N(C(=O)[C@@H](NC(=O)OC(C)(C)C)C4CCCCC4)C3)cc2)C[C@H]1c1nc(C(=O)c2ccc(F)cc2)cs1)C1CCCCC1
InChIInChI=1S/C63H73F2N7O10S2/c1-62(2,3)81-60(79)69-51(38-13-9-7-10-14-38)58(77)71-32-36(29-48(71)56-67-46(34-83-56)53(74)40-21-25-43(64)26-22-40)30-50(73)37-17-19-42(20-18-37)55(76)66-45-31-49(57-68-47(35-84-57)54(75)41-23-27-44(65)28-24-41)72(33-45)59(78)52(39-15-11-8-12-16-39)70-61(80)82-63(4,5)6/h17-28,34-36,38-39,45,48-49,51-52H,7-16,29-33H2,1-6H3,(H,66,76)(H,69,79)(H,70,80)/t36-,45+,48+,49+,51+,52+/m1/s1
InChIKeyHXOYRXFPHZACMX-XZDQOOBSSA-N
MW1190.45 g/mol
LogP11.52
Rot. Bonds17

About tert-butyl N-[(1S)-1-cyclohexyl-2-[(2S,4S)-4-[[4-[2-[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-5-[4-(4-fluorobenzoyl)-1,3-thiazol-2-yl]pyrrolidin-3-yl]acetyl]benzoyl]amino]-2-[4-(4-fluorobenzoyl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate

tert-butyl N-[(1S)-1-cyclohexyl-2-[(2S,4S)-4-[[4-[2-[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-5-[4-(4-fluorobenzoyl)-1,3-thiazol-2-yl]pyrrolidin-3-yl]acetyl]benzoyl]amino]-2-[4-(4-fluorobenzoyl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate (PubChem CID 58038986) has the molecular formula C63H73F2N7O10S2 and a molecular weight of 1190.45 g/mol. Its IUPAC name is tert-butyl N-[(1S)-1-cyclohexyl-2-[(2S,4S)-4-[[4-[2-[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-5-[4-(4-fluorobenzoyl)-1,3-thiazol-2-yl]pyrrolidin-3-yl]acetyl]benzoyl]amino]-2-[4-(4-fluorobenzoyl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S)-1-cyclohexyl-2-[(2S,4S)-4-[[4-[2-[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-5-[4-(4-fluorobenzoyl)-1,3-thiazol-2-yl]pyrrolidin-3-yl]acetyl]benzoyl]amino]-2-[4-(4-fluorobenzoyl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate
PubChem CID58038986
Molecular FormulaC63H73F2N7O10S2
Molecular Weight1190.45 g/mol
Exact Mass1189.48
IUPAC Nametert-butyl N-[(1S)-1-cyclohexyl-2-[(2S,4S)-4-[[4-[2-[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-5-[4-(4-fluorobenzoyl)-1,3-thiazol-2-yl]pyrrolidin-3-yl]acetyl]benzoyl]amino]-2-[4-(4-fluorobenzoyl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H](C(=O)N1C[C@@H](CC(=O)c2ccc(C(=O)N[C@H]3C[C@@H](c4nc(C(=O)c5ccc(F)cc5)cs4)N(C(=O)[C@@H](NC(=O)OC(C)(C)C)C4CCCCC4)C3)cc2)C[C@H]1c1nc(C(=O)c2ccc(F)cc2)cs1)C1CCCCC1
InChIInChI=1S/C63H73F2N7O10S2/c1-62(2,3)81-60(79)69-51(38-13-9-7-10-14-38)58(77)71-32-36(29-48(71)56-67-46(34-83-56)53(74)40-21-25-43(64)26-22-40)30-50(73)37-17-19-42(20-18-37)55(76)66-45-31-49(57-68-47(35-84-57)54(75)41-23-27-44(65)28-24-41)72(33-45)59(78)52(39-15-11-8-12-16-39)70-61(80)82-63(4,5)6/h17-28,34-36,38-39,45,48-49,51-52H,7-16,29-33H2,1-6H3,(H,66,76)(H,69,79)(H,70,80)/t36-,45+,48+,49+,51+,52+/m1/s1
InChIKeyHXOYRXFPHZACMX-XZDQOOBSSA-N
XLogP11.52
TPSA223.37 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds17
Heavy Atoms84
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001190.45
LogP ≤ 511.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

Analyze tert-butyl N-[(1S)-1-cyclohexyl-2-[(2S,4S)-4-[[4-[2-[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-5-[4-(4-fluorobenzoyl)-1,3-thiazol-2-yl]pyrrolidin-3-yl]acetyl]benzoyl]amino]-2-[4-(4-fluorobenzoyl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S)-1-cyclohexyl-2-[(2S,4S)-4-[[4-[2-[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-5-[4-(4-fluorobenzoyl)-1,3-thiazol-2-yl]pyrrolidin-3-yl]acetyl]benzoyl]amino]-2-[4-(4-fluorobenzoyl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate?
The IUPAC name of tert-butyl N-[(1S)-1-cyclohexyl-2-[(2S,4S)-4-[[4-[2-[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-5-[4-(4-fluorobenzoyl)-1,3-thiazol-2-yl]pyrrolidin-3-yl]acetyl]benzoyl]amino]-2-[4-(4-fluorobenzoyl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate (CID 58038986) is tert-butyl N-[(1S)-1-cyclohexyl-2-[(2S,4S)-4-[[4-[2-[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-5-[4-(4-fluorobenzoyl)-1,3-thiazol-2-yl]pyrrolidin-3-yl]acetyl]benzoyl]amino]-2-[4-(4-fluorobenzoyl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S)-1-cyclohexyl-2-[(2S,4S)-4-[[4-[2-[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-5-[4-(4-fluorobenzoyl)-1,3-thiazol-2-yl]pyrrolidin-3-yl]acetyl]benzoyl]amino]-2-[4-(4-fluorobenzoyl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate?
The canonical SMILES for tert-butyl N-[(1S)-1-cyclohexyl-2-[(2S,4S)-4-[[4-[2-[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-5-[4-(4-fluorobenzoyl)-1,3-thiazol-2-yl]pyrrolidin-3-yl]acetyl]benzoyl]amino]-2-[4-(4-fluorobenzoyl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate is CC(C)(C)OC(=O)N[C@H](C(=O)N1C[C@@H](CC(=O)c2ccc(C(=O)N[C@H]3C[C@@H](c4nc(C(=O)c5ccc(F)cc5)cs4)N(C(=O)[C@@H](NC(=O)OC(C)(C)C)C4CCCCC4)C3)cc2)C[C@H]1c1nc(C(=O)c2ccc(F)cc2)cs1)C1CCCCC1.
What is the InChIKey of tert-butyl N-[(1S)-1-cyclohexyl-2-[(2S,4S)-4-[[4-[2-[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-5-[4-(4-fluorobenzoyl)-1,3-thiazol-2-yl]pyrrolidin-3-yl]acetyl]benzoyl]amino]-2-[4-(4-fluorobenzoyl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate?
The InChIKey is HXOYRXFPHZACMX-XZDQOOBSSA-N. The full InChI is InChI=1S/C63H73F2N7O10S2/c1-62(2,3)81-60(79)69-51(38-13-9-7-10-14-38)58(77)71-32-36(29-48(71)56-67-46(34-83-56)53(74)40-21-25-43(64)26-22-40)30-50(73)37-17-19-42(20-18-37)55(76)66-45-31-49(57-68-47(35-84-57)54(75)41-23-27-44(65)28-24-41)72(33-45)59(78)52(39-15-11-8-12-16-39)70-61(80)82-63(4,5)6/h17-28,34-36,38-39,45,48-49,51-52H,7-16,29-33H2,1-6H3,(H,66,76)(H,69,79)(H,70,80)/t36-,45+,48+,49+,51+,52+/m1/s1.
What are the key properties of tert-butyl N-[(1S)-1-cyclohexyl-2-[(2S,4S)-4-[[4-[2-[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-5-[4-(4-fluorobenzoyl)-1,3-thiazol-2-yl]pyrrolidin-3-yl]acetyl]benzoyl]amino]-2-[4-(4-fluorobenzoyl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate?
tert-butyl N-[(1S)-1-cyclohexyl-2-[(2S,4S)-4-[[4-[2-[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-5-[4-(4-fluorobenzoyl)-1,3-thiazol-2-yl]pyrrolidin-3-yl]acetyl]benzoyl]amino]-2-[4-(4-fluorobenzoyl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate has a molecular weight of 1190.45 g/mol, XLogP of 11.52, 17 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S)-1-cyclohexyl-2-[(2S,4S)-4-[[4-[2-[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-5-[4-(4-fluorobenzoyl)-1,3-thiazol-2-yl]pyrrolidin-3-yl]acetyl]benzoyl]amino]-2-[4-(4-fluorobenzoyl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate is sourced from PubChem (CID 58038986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).