4-[[(2S,4S)-1-[2-[2-[4-[5-[(1S)-1-[[(2S)-1-[bis(thiophen-2-ylmethyl)carbamoyloxy]hexan-2-yl]carbamoylamino]-3-methoxy-3-oxopropyl]-1,3-benzodioxol-2-yl]-2-methylanilino]-1,3-benzoxazol-6-yl]acetyl]-4-fluoropyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid

C57H65FN6O12S2 — CID 169232356

IUPAC4-[[(2S,4S)-1-[2-[2-[4-[5-[(1S)-1-[[(2S)-1-[bis(thiophen-2-ylmethyl)carbamoyloxy]hexan-2-yl]carbamoylamino]-3-methoxy-3-oxopropyl]-1,3-benzodioxol-2-yl]-2-methylanilino]-1,3-benzoxazol-6-yl]acetyl]-4-fluoropyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid
SMILESCCCC[C@@H](COC(=O)N(Cc1cccs1)Cc1cccs1)NC(=O)N[C@@H](CC(=O)OC)c1ccc2c(c1)OC(c1ccc(Nc3nc4ccc(CC(=O)N5C[C@@H](F)C[C@H]5COC5CCC(C(=O)O)CC5)cc4o3)c(C)c1)O2
InChIInChI=1S/C57H65FN6O12S2/c1-4-5-8-40(32-73-57(70)63(30-43-9-6-21-77-43)31-44-10-7-22-78-44)59-55(69)60-47(28-52(66)71-3)37-15-20-48-50(26-37)75-54(74-48)38-14-19-45(34(2)23-38)61-56-62-46-18-11-35(24-49(46)76-56)25-51(65)64-29-39(58)27-41(64)33-72-42-16-12-36(13-17-42)53(67)68/h6-7,9-11,14-15,18-24,26,36,39-42,47,54H,4-5,8,12-13,16-17,25,27-33H2,1-3H3,(H,61,62)(H,67,68)(H2,59,60,69)/t36?,39-,40-,41-,42?,47-,54?/m0/s1
InChIKeyAEWRSTJTZGFQRX-XZIZIGIHSA-N
MW1109.31 g/mol
LogP10.92
Rot. Bonds23

About 4-[[(2S,4S)-1-[2-[2-[4-[5-[(1S)-1-[[(2S)-1-[bis(thiophen-2-ylmethyl)carbamoyloxy]hexan-2-yl]carbamoylamino]-3-methoxy-3-oxopropyl]-1,3-benzodioxol-2-yl]-2-methylanilino]-1,3-benzoxazol-6-yl]acetyl]-4-fluoropyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid

4-[[(2S,4S)-1-[2-[2-[4-[5-[(1S)-1-[[(2S)-1-[bis(thiophen-2-ylmethyl)carbamoyloxy]hexan-2-yl]carbamoylamino]-3-methoxy-3-oxopropyl]-1,3-benzodioxol-2-yl]-2-methylanilino]-1,3-benzoxazol-6-yl]acetyl]-4-fluoropyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid (PubChem CID 169232356) has the molecular formula C57H65FN6O12S2 and a molecular weight of 1109.31 g/mol. Its IUPAC name is 4-[[(2S,4S)-1-[2-[2-[4-[5-[(1S)-1-[[(2S)-1-[bis(thiophen-2-ylmethyl)carbamoyloxy]hexan-2-yl]carbamoylamino]-3-methoxy-3-oxopropyl]-1,3-benzodioxol-2-yl]-2-methylanilino]-1,3-benzoxazol-6-yl]acetyl]-4-fluoropyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[(2S,4S)-1-[2-[2-[4-[5-[(1S)-1-[[(2S)-1-[bis(thiophen-2-ylmethyl)carbamoyloxy]hexan-2-yl]carbamoylamino]-3-methoxy-3-oxopropyl]-1,3-benzodioxol-2-yl]-2-methylanilino]-1,3-benzoxazol-6-yl]acetyl]-4-fluoropyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid
PubChem CID169232356
Molecular FormulaC57H65FN6O12S2
Molecular Weight1109.31 g/mol
Exact Mass1108.41
IUPAC Name4-[[(2S,4S)-1-[2-[2-[4-[5-[(1S)-1-[[(2S)-1-[bis(thiophen-2-ylmethyl)carbamoyloxy]hexan-2-yl]carbamoylamino]-3-methoxy-3-oxopropyl]-1,3-benzodioxol-2-yl]-2-methylanilino]-1,3-benzoxazol-6-yl]acetyl]-4-fluoropyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid
SMILESCCCC[C@@H](COC(=O)N(Cc1cccs1)Cc1cccs1)NC(=O)N[C@@H](CC(=O)OC)c1ccc2c(c1)OC(c1ccc(Nc3nc4ccc(CC(=O)N5C[C@@H](F)C[C@H]5COC5CCC(C(=O)O)CC5)cc4o3)c(C)c1)O2
InChIInChI=1S/C57H65FN6O12S2/c1-4-5-8-40(32-73-57(70)63(30-43-9-6-21-77-43)31-44-10-7-22-78-44)59-55(69)60-47(28-52(66)71-3)37-15-20-48-50(26-37)75-54(74-48)38-14-19-45(34(2)23-38)61-56-62-46-18-11-35(24-49(46)76-56)25-51(65)64-29-39(58)27-41(64)33-72-42-16-12-36(13-17-42)53(67)68/h6-7,9-11,14-15,18-24,26,36,39-42,47,54H,4-5,8,12-13,16-17,25,27-33H2,1-3H3,(H,61,62)(H,67,68)(H2,59,60,69)/t36?,39-,40-,41-,42?,47-,54?/m0/s1
InChIKeyAEWRSTJTZGFQRX-XZIZIGIHSA-N
XLogP10.92
TPSA220.33 Ų
H-Bond Donors4
H-Bond Acceptors15
Rotatable Bonds23
Heavy Atoms78
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001109.31
LogP ≤ 510.92
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1015

Analyze 4-[[(2S,4S)-1-[2-[2-[4-[5-[(1S)-1-[[(2S)-1-[bis(thiophen-2-ylmethyl)carbamoyloxy]hexan-2-yl]carbamoylamino]-3-methoxy-3-oxopropyl]-1,3-benzodioxol-2-yl]-2-methylanilino]-1,3-benzoxazol-6-yl]acetyl]-4-fluoropyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[(2S,4S)-1-[2-[2-[4-[5-[(1S)-1-[[(2S)-1-[bis(thiophen-2-ylmethyl)carbamoyloxy]hexan-2-yl]carbamoylamino]-3-methoxy-3-oxopropyl]-1,3-benzodioxol-2-yl]-2-methylanilino]-1,3-benzoxazol-6-yl]acetyl]-4-fluoropyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[[(2S,4S)-1-[2-[2-[4-[5-[(1S)-1-[[(2S)-1-[bis(thiophen-2-ylmethyl)carbamoyloxy]hexan-2-yl]carbamoylamino]-3-methoxy-3-oxopropyl]-1,3-benzodioxol-2-yl]-2-methylanilino]-1,3-benzoxazol-6-yl]acetyl]-4-fluoropyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid (CID 169232356) is 4-[[(2S,4S)-1-[2-[2-[4-[5-[(1S)-1-[[(2S)-1-[bis(thiophen-2-ylmethyl)carbamoyloxy]hexan-2-yl]carbamoylamino]-3-methoxy-3-oxopropyl]-1,3-benzodioxol-2-yl]-2-methylanilino]-1,3-benzoxazol-6-yl]acetyl]-4-fluoropyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[[(2S,4S)-1-[2-[2-[4-[5-[(1S)-1-[[(2S)-1-[bis(thiophen-2-ylmethyl)carbamoyloxy]hexan-2-yl]carbamoylamino]-3-methoxy-3-oxopropyl]-1,3-benzodioxol-2-yl]-2-methylanilino]-1,3-benzoxazol-6-yl]acetyl]-4-fluoropyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[[(2S,4S)-1-[2-[2-[4-[5-[(1S)-1-[[(2S)-1-[bis(thiophen-2-ylmethyl)carbamoyloxy]hexan-2-yl]carbamoylamino]-3-methoxy-3-oxopropyl]-1,3-benzodioxol-2-yl]-2-methylanilino]-1,3-benzoxazol-6-yl]acetyl]-4-fluoropyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid is CCCC[C@@H](COC(=O)N(Cc1cccs1)Cc1cccs1)NC(=O)N[C@@H](CC(=O)OC)c1ccc2c(c1)OC(c1ccc(Nc3nc4ccc(CC(=O)N5C[C@@H](F)C[C@H]5COC5CCC(C(=O)O)CC5)cc4o3)c(C)c1)O2.
What is the InChIKey of 4-[[(2S,4S)-1-[2-[2-[4-[5-[(1S)-1-[[(2S)-1-[bis(thiophen-2-ylmethyl)carbamoyloxy]hexan-2-yl]carbamoylamino]-3-methoxy-3-oxopropyl]-1,3-benzodioxol-2-yl]-2-methylanilino]-1,3-benzoxazol-6-yl]acetyl]-4-fluoropyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid?
The InChIKey is AEWRSTJTZGFQRX-XZIZIGIHSA-N. The full InChI is InChI=1S/C57H65FN6O12S2/c1-4-5-8-40(32-73-57(70)63(30-43-9-6-21-77-43)31-44-10-7-22-78-44)59-55(69)60-47(28-52(66)71-3)37-15-20-48-50(26-37)75-54(74-48)38-14-19-45(34(2)23-38)61-56-62-46-18-11-35(24-49(46)76-56)25-51(65)64-29-39(58)27-41(64)33-72-42-16-12-36(13-17-42)53(67)68/h6-7,9-11,14-15,18-24,26,36,39-42,47,54H,4-5,8,12-13,16-17,25,27-33H2,1-3H3,(H,61,62)(H,67,68)(H2,59,60,69)/t36?,39-,40-,41-,42?,47-,54?/m0/s1.
What are the key properties of 4-[[(2S,4S)-1-[2-[2-[4-[5-[(1S)-1-[[(2S)-1-[bis(thiophen-2-ylmethyl)carbamoyloxy]hexan-2-yl]carbamoylamino]-3-methoxy-3-oxopropyl]-1,3-benzodioxol-2-yl]-2-methylanilino]-1,3-benzoxazol-6-yl]acetyl]-4-fluoropyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid?
4-[[(2S,4S)-1-[2-[2-[4-[5-[(1S)-1-[[(2S)-1-[bis(thiophen-2-ylmethyl)carbamoyloxy]hexan-2-yl]carbamoylamino]-3-methoxy-3-oxopropyl]-1,3-benzodioxol-2-yl]-2-methylanilino]-1,3-benzoxazol-6-yl]acetyl]-4-fluoropyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid has a molecular weight of 1109.31 g/mol, XLogP of 10.92, 23 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2S,4S)-1-[2-[2-[4-[5-[(1S)-1-[[(2S)-1-[bis(thiophen-2-ylmethyl)carbamoyloxy]hexan-2-yl]carbamoylamino]-3-methoxy-3-oxopropyl]-1,3-benzodioxol-2-yl]-2-methylanilino]-1,3-benzoxazol-6-yl]acetyl]-4-fluoropyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 169232356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).