(3R,4S)-4-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-3-[[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]methyl]-5-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]-2-[2-oxo-2-(thiophen-2-ylmethylamino)ethoxy]pentanoic acid

C42H50N4O13S3 — CID 87744210

About (3R,4S)-4-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-3-[[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]methyl]-5-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]-2-[2-oxo-2-(thiophen-2-ylmethylamino)ethoxy]pentanoic acid

(3R,4S)-4-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-3-[[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]methyl]-5-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]-2-[2-oxo-2-(thiophen-2-ylmethylamino)ethoxy]pentanoic acid (PubChem CID 87744210) has the molecular formula C42H50N4O13S3 and a molecular weight of 915.08 g/mol. Its IUPAC name is (3R,4S)-4-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-3-[[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]methyl]-5-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]-2-[2-oxo-2-(thiophen-2-ylmethylamino)ethoxy]pentanoic acid.

Molecular Properties

• Compound Name: (3R,4S)-4-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-3-[[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]methyl]-5-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]-2-[2-oxo-2-(thiophen-2-ylmethylamino)ethoxy]pentanoic acid
• PubChem CID: 87744210
• Molecular Formula: C42H50N4O13S3
• Molecular Weight: 915.08 g/mol
• Exact Mass: 914.25
• IUPAC Name: (3R,4S)-4-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-3-[[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]methyl]-5-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]-2-[2-oxo-2-(thiophen-2-ylmethylamino)ethoxy]pentanoic acid
• SMILES: Cc1nc(COc2ccc(C[C@H](NC(=O)O[C@H]3CO[C@H]4OCC[C@H]43)[C@@H](CN(CC(C)C)S(=O)(=O)c3ccc4c(c3)OCO4)C(OCC(=O)NCc3cccs3)C(=O)O)cc2)cs1
• InChI: InChI=1S/C42H50N4O13S3/c1-25(2)18-46(62(51,52)31-10-11-35-36(16-31)58-24-57-35)19-33(39(40(48)49)55-22-38(47)43-17-30-5-4-14-60-30)34(45-42(50)59-37-21-56-41-32(37)12-13-53-41)15-27-6-8-29(9-7-27)54-20-28-23-61-26(3)44-28/h4-11,14,16,23,25,32-34,37,39,41H,12-13,15,17-22,24H2,1-3H3,(H,43,47)(H,45,50)(H,48,49)/t32-,33+,34-,37-,39?,41+/m0/s1
• InChIKey: UIGOUYCLDWWSAX-HQYUWVSCSA-N
• XLogP: 4.97
• TPSA: 210.38 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 21
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	915.08
LogP ≤ 5	4.97
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-4-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-3-[[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]methyl]-5-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]-2-[2-oxo-2-(thiophen-2-ylmethylamino)ethoxy]pentanoic acid?

The IUPAC name of (3R,4S)-4-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-3-[[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]methyl]-5-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]-2-[2-oxo-2-(thiophen-2-ylmethylamino)ethoxy]pentanoic acid (CID 87744210) is (3R,4S)-4-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-3-[[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]methyl]-5-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]-2-[2-oxo-2-(thiophen-2-ylmethylamino)ethoxy]pentanoic acid.

What is the SMILES notation for (3R,4S)-4-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-3-[[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]methyl]-5-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]-2-[2-oxo-2-(thiophen-2-ylmethylamino)ethoxy]pentanoic acid?

The canonical SMILES for (3R,4S)-4-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-3-[[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]methyl]-5-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]-2-[2-oxo-2-(thiophen-2-ylmethylamino)ethoxy]pentanoic acid is Cc1nc(COc2ccc(C[C@H](NC(=O)O[C@H]3CO[C@H]4OCC[C@H]43)[C@@H](CN(CC(C)C)S(=O)(=O)c3ccc4c(c3)OCO4)C(OCC(=O)NCc3cccs3)C(=O)O)cc2)cs1.

What is the InChIKey of (3R,4S)-4-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-3-[[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]methyl]-5-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]-2-[2-oxo-2-(thiophen-2-ylmethylamino)ethoxy]pentanoic acid?

The InChIKey is UIGOUYCLDWWSAX-HQYUWVSCSA-N. The full InChI is InChI=1S/C42H50N4O13S3/c1-25(2)18-46(62(51,52)31-10-11-35-36(16-31)58-24-57-35)19-33(39(40(48)49)55-22-38(47)43-17-30-5-4-14-60-30)34(45-42(50)59-37-21-56-41-32(37)12-13-53-41)15-27-6-8-29(9-7-27)54-20-28-23-61-26(3)44-28/h4-11,14,16,23,25,32-34,37,39,41H,12-13,15,17-22,24H2,1-3H3,(H,43,47)(H,45,50)(H,48,49)/t32-,33+,34-,37-,39?,41+/m0/s1.

What are the key properties of (3R,4S)-4-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-3-[[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]methyl]-5-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]-2-[2-oxo-2-(thiophen-2-ylmethylamino)ethoxy]pentanoic acid?

(3R,4S)-4-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-3-[[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]methyl]-5-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]-2-[2-oxo-2-(thiophen-2-ylmethylamino)ethoxy]pentanoic acid has a molecular weight of 915.08 g/mol, XLogP of 4.97, 21 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,4S)-4-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-3-[[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]methyl]-5-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]-2-[2-oxo-2-(thiophen-2-ylmethylamino)ethoxy]pentanoic acid is sourced from PubChem (CID 87744210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).