tert-butyl N-[4-[1-[[4-[[(3S)-3-[(1-fluorocyclopropanecarbonyl)amino]-4-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-2-methyl-4-oxobutan-2-yl]sulfanylmethyl]cyclohexyl]methyl]piperidin-4-yl]oxy-2-methoxyphenyl]carbamate;tert-butyl-[4-[1-[[4-[[(3S)-3-[(1-fluorocyclopropanecarbonyl)amino]-4-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-2-methyl-4-oxobutan-2-yl]sulfanylmethyl]cyclohexyl]methyl]piperidin-4-yl]oxy-2-methoxyphenyl]carbamic acid

C100H138F2N12O16S4 — CID 175957044

About tert-butyl N-[4-[1-[[4-[[(3S)-3-[(1-fluorocyclopropanecarbonyl)amino]-4-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-2-methyl-4-oxobutan-2-yl]sulfanylmethyl]cyclohexyl]methyl]piperidin-4-yl]oxy-2-methoxyphenyl]carbamate;tert-butyl-[4-[1-[[4-[[(3S)-3-[(1-fluorocyclopropanecarbonyl)amino]-4-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-2-methyl-4-oxobutan-2-yl]sulfanylmethyl]cyclohexyl]methyl]piperidin-4-yl]oxy-2-methoxyphenyl]carbamic acid

tert-butyl N-[4-[1-[[4-[[(3S)-3-[(1-fluorocyclopropanecarbonyl)amino]-4-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-2-methyl-4-oxobutan-2-yl]sulfanylmethyl]cyclohexyl]methyl]piperidin-4-yl]oxy-2-methoxyphenyl]carbamate;tert-butyl-[4-[1-[[4-[[(3S)-3-[(1-fluorocyclopropanecarbonyl)amino]-4-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-2-methyl-4-oxobutan-2-yl]sulfanylmethyl]cyclohexyl]methyl]piperidin-4-yl]oxy-2-methoxyphenyl]carbamic acid (PubChem CID 175957044) has the molecular formula C100H138F2N12O16S4 and a molecular weight of 1930.54 g/mol. Its IUPAC name is tert-butyl N-[4-[1-[[4-[[(3S)-3-[(1-fluorocyclopropanecarbonyl)amino]-4-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-2-methyl-4-oxobutan-2-yl]sulfanylmethyl]cyclohexyl]methyl]piperidin-4-yl]oxy-2-methoxyphenyl]carbamate;tert-butyl-[4-[1-[[4-[[(3S)-3-[(1-fluorocyclopropanecarbonyl)amino]-4-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-2-methyl-4-oxobutan-2-yl]sulfanylmethyl]cyclohexyl]methyl]piperidin-4-yl]oxy-2-methoxyphenyl]carbamic acid.

Molecular Properties

• Compound Name: tert-butyl N-[4-[1-[[4-[[(3S)-3-[(1-fluorocyclopropanecarbonyl)amino]-4-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-2-methyl-4-oxobutan-2-yl]sulfanylmethyl]cyclohexyl]methyl]piperidin-4-yl]oxy-2-methoxyphenyl]carbamate;tert-butyl-[4-[1-[[4-[[(3S)-3-[(1-fluorocyclopropanecarbonyl)amino]-4-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-2-methyl-4-oxobutan-2-yl]sulfanylmethyl]cyclohexyl]methyl]piperidin-4-yl]oxy-2-methoxyphenyl]carbamic acid
• PubChem CID: 175957044
• Molecular Formula: C100H138F2N12O16S4
• Molecular Weight: 1930.54 g/mol
• Exact Mass: 1928.92
• IUPAC Name: tert-butyl N-[4-[1-[[4-[[(3S)-3-[(1-fluorocyclopropanecarbonyl)amino]-4-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-2-methyl-4-oxobutan-2-yl]sulfanylmethyl]cyclohexyl]methyl]piperidin-4-yl]oxy-2-methoxyphenyl]carbamate;tert-butyl-[4-[1-[[4-[[(3S)-3-[(1-fluorocyclopropanecarbonyl)amino]-4-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-2-methyl-4-oxobutan-2-yl]sulfanylmethyl]cyclohexyl]methyl]piperidin-4-yl]oxy-2-methoxyphenyl]carbamic acid
• SMILES: COc1cc(OC2CCN(CC3CCC(CSC(C)(C)[C@@H](NC(=O)C4(F)CC4)C(=O)N4C[C@H](O)C[C@H]4C(=O)NCc4ccc(-c5scnc5C)cc4)CC3)CC2)ccc1N(C(=O)O)C(C)(C)C.COc1cc(OC2CCN(CC3CCC(CSC(C)(C)[C@@H](NC(=O)C4(F)CC4)C(=O)N4C[C@H](O)C[C@H]4C(=O)NCc4ccc(-c5scnc5C)cc4)CC3)CC2)ccc1NC(=O)OC(C)(C)C
• InChI: InChI=1S/2C50H69FN6O8S2/c1-31-42(66-30-53-31)35-14-12-32(13-15-35)26-52-44(59)40-24-36(58)28-56(40)45(60)43(54-46(61)50(51)20-21-50)49(5,6)67-29-34-10-8-33(9-11-34)27-55-22-18-37(19-23-55)65-38-16-17-39(41(25-38)64-7)57(47(62)63)48(2,3)4;1-31-42(66-30-53-31)35-14-12-32(13-15-35)26-52-44(59)40-24-36(58)28-57(40)45(60)43(55-46(61)50(51)20-21-50)49(5,6)67-29-34-10-8-33(9-11-34)27-56-22-18-37(19-23-56)64-38-16-17-39(41(25-38)63-7)54-47(62)65-48(2,3)4/h12-17,25,30,33-34,36-37,40,43,58H,8-11,18-24,26-29H2,1-7H3,(H,52,59)(H,54,61)(H,62,63);12-17,25,30,33-34,36-37,40,43,58H,8-11,18-24,26-29H2,1-7H3,(H,52,59)(H,54,62)(H,55,61)/t2*33?,34?,36-,40+,43+/m11/s1
• InChIKey: IRNPDZLJZWJJKD-WICYPCNTSA-N
• XLogP: 15.74
• TPSA: 345.53 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 23
• Rotatable Bonds: 34
• Heavy Atoms: 134
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1930.54
LogP ≤ 5	15.74
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	23

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[1-[[4-[[(3S)-3-[(1-fluorocyclopropanecarbonyl)amino]-4-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-2-methyl-4-oxobutan-2-yl]sulfanylmethyl]cyclohexyl]methyl]piperidin-4-yl]oxy-2-methoxyphenyl]carbamate;tert-butyl-[4-[1-[[4-[[(3S)-3-[(1-fluorocyclopropanecarbonyl)amino]-4-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-2-methyl-4-oxobutan-2-yl]sulfanylmethyl]cyclohexyl]methyl]piperidin-4-yl]oxy-2-methoxyphenyl]carbamic acid?

The IUPAC name of tert-butyl N-[4-[1-[[4-[[(3S)-3-[(1-fluorocyclopropanecarbonyl)amino]-4-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-2-methyl-4-oxobutan-2-yl]sulfanylmethyl]cyclohexyl]methyl]piperidin-4-yl]oxy-2-methoxyphenyl]carbamate;tert-butyl-[4-[1-[[4-[[(3S)-3-[(1-fluorocyclopropanecarbonyl)amino]-4-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-2-methyl-4-oxobutan-2-yl]sulfanylmethyl]cyclohexyl]methyl]piperidin-4-yl]oxy-2-methoxyphenyl]carbamic acid (CID 175957044) is tert-butyl N-[4-[1-[[4-[[(3S)-3-[(1-fluorocyclopropanecarbonyl)amino]-4-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-2-methyl-4-oxobutan-2-yl]sulfanylmethyl]cyclohexyl]methyl]piperidin-4-yl]oxy-2-methoxyphenyl]carbamate;tert-butyl-[4-[1-[[4-[[(3S)-3-[(1-fluorocyclopropanecarbonyl)amino]-4-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-2-methyl-4-oxobutan-2-yl]sulfanylmethyl]cyclohexyl]methyl]piperidin-4-yl]oxy-2-methoxyphenyl]carbamic acid.

What is the SMILES notation for tert-butyl N-[4-[1-[[4-[[(3S)-3-[(1-fluorocyclopropanecarbonyl)amino]-4-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-2-methyl-4-oxobutan-2-yl]sulfanylmethyl]cyclohexyl]methyl]piperidin-4-yl]oxy-2-methoxyphenyl]carbamate;tert-butyl-[4-[1-[[4-[[(3S)-3-[(1-fluorocyclopropanecarbonyl)amino]-4-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-2-methyl-4-oxobutan-2-yl]sulfanylmethyl]cyclohexyl]methyl]piperidin-4-yl]oxy-2-methoxyphenyl]carbamic acid?

The canonical SMILES for tert-butyl N-[4-[1-[[4-[[(3S)-3-[(1-fluorocyclopropanecarbonyl)amino]-4-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-2-methyl-4-oxobutan-2-yl]sulfanylmethyl]cyclohexyl]methyl]piperidin-4-yl]oxy-2-methoxyphenyl]carbamate;tert-butyl-[4-[1-[[4-[[(3S)-3-[(1-fluorocyclopropanecarbonyl)amino]-4-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-2-methyl-4-oxobutan-2-yl]sulfanylmethyl]cyclohexyl]methyl]piperidin-4-yl]oxy-2-methoxyphenyl]carbamic acid is COc1cc(OC2CCN(CC3CCC(CSC(C)(C)[C@@H](NC(=O)C4(F)CC4)C(=O)N4C[C@H](O)C[C@H]4C(=O)NCc4ccc(-c5scnc5C)cc4)CC3)CC2)ccc1N(C(=O)O)C(C)(C)C.COc1cc(OC2CCN(CC3CCC(CSC(C)(C)[C@@H](NC(=O)C4(F)CC4)C(=O)N4C[C@H](O)C[C@H]4C(=O)NCc4ccc(-c5scnc5C)cc4)CC3)CC2)ccc1NC(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl N-[4-[1-[[4-[[(3S)-3-[(1-fluorocyclopropanecarbonyl)amino]-4-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-2-methyl-4-oxobutan-2-yl]sulfanylmethyl]cyclohexyl]methyl]piperidin-4-yl]oxy-2-methoxyphenyl]carbamate;tert-butyl-[4-[1-[[4-[[(3S)-3-[(1-fluorocyclopropanecarbonyl)amino]-4-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-2-methyl-4-oxobutan-2-yl]sulfanylmethyl]cyclohexyl]methyl]piperidin-4-yl]oxy-2-methoxyphenyl]carbamic acid?

The InChIKey is IRNPDZLJZWJJKD-WICYPCNTSA-N. The full InChI is InChI=1S/2C50H69FN6O8S2/c1-31-42(66-30-53-31)35-14-12-32(13-15-35)26-52-44(59)40-24-36(58)28-56(40)45(60)43(54-46(61)50(51)20-21-50)49(5,6)67-29-34-10-8-33(9-11-34)27-55-22-18-37(19-23-55)65-38-16-17-39(41(25-38)64-7)57(47(62)63)48(2,3)4;1-31-42(66-30-53-31)35-14-12-32(13-15-35)26-52-44(59)40-24-36(58)28-57(40)45(60)43(55-46(61)50(51)20-21-50)49(5,6)67-29-34-10-8-33(9-11-34)27-56-22-18-37(19-23-56)64-38-16-17-39(41(25-38)63-7)54-47(62)65-48(2,3)4/h12-17,25,30,33-34,36-37,40,43,58H,8-11,18-24,26-29H2,1-7H3,(H,52,59)(H,54,61)(H,62,63);12-17,25,30,33-34,36-37,40,43,58H,8-11,18-24,26-29H2,1-7H3,(H,52,59)(H,54,62)(H,55,61)/t2*33?,34?,36-,40+,43+/m11/s1.

What are the key properties of tert-butyl N-[4-[1-[[4-[[(3S)-3-[(1-fluorocyclopropanecarbonyl)amino]-4-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-2-methyl-4-oxobutan-2-yl]sulfanylmethyl]cyclohexyl]methyl]piperidin-4-yl]oxy-2-methoxyphenyl]carbamate;tert-butyl-[4-[1-[[4-[[(3S)-3-[(1-fluorocyclopropanecarbonyl)amino]-4-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-2-methyl-4-oxobutan-2-yl]sulfanylmethyl]cyclohexyl]methyl]piperidin-4-yl]oxy-2-methoxyphenyl]carbamic acid?

tert-butyl N-[4-[1-[[4-[[(3S)-3-[(1-fluorocyclopropanecarbonyl)amino]-4-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-2-methyl-4-oxobutan-2-yl]sulfanylmethyl]cyclohexyl]methyl]piperidin-4-yl]oxy-2-methoxyphenyl]carbamate;tert-butyl-[4-[1-[[4-[[(3S)-3-[(1-fluorocyclopropanecarbonyl)amino]-4-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-2-methyl-4-oxobutan-2-yl]sulfanylmethyl]cyclohexyl]methyl]piperidin-4-yl]oxy-2-methoxyphenyl]carbamic acid has a molecular weight of 1930.54 g/mol, XLogP of 15.74, 34 rotatable bonds, 8 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[4-[1-[[4-[[(3S)-3-[(1-fluorocyclopropanecarbonyl)amino]-4-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-2-methyl-4-oxobutan-2-yl]sulfanylmethyl]cyclohexyl]methyl]piperidin-4-yl]oxy-2-methoxyphenyl]carbamate;tert-butyl-[4-[1-[[4-[[(3S)-3-[(1-fluorocyclopropanecarbonyl)amino]-4-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-2-methyl-4-oxobutan-2-yl]sulfanylmethyl]cyclohexyl]methyl]piperidin-4-yl]oxy-2-methoxyphenyl]carbamic acid is sourced from PubChem (CID 175957044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).