(2S,3S,4S,5R,6S)-6-[2-(3-aminopropanoylamino)-4-[[1-[[1-[[3-methoxy-1-[(2S)-2-[1-methoxy-2-methyl-3-oxo-3-[[2-phenyl-1-(1,3-thiazol-2-yl)ethyl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamoyloxymethyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

C56H82N8O16S — CID 166770900

About (2S,3S,4S,5R,6S)-6-[2-(3-aminopropanoylamino)-4-[[1-[[1-[[3-methoxy-1-[(2S)-2-[1-methoxy-2-methyl-3-oxo-3-[[2-phenyl-1-(1,3-thiazol-2-yl)ethyl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamoyloxymethyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

(2S,3S,4S,5R,6S)-6-[2-(3-aminopropanoylamino)-4-[[1-[[1-[[3-methoxy-1-[(2S)-2-[1-methoxy-2-methyl-3-oxo-3-[[2-phenyl-1-(1,3-thiazol-2-yl)ethyl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamoyloxymethyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (PubChem CID 166770900) has the molecular formula C56H82N8O16S and a molecular weight of 1155.38 g/mol. Its IUPAC name is (2S,3S,4S,5R,6S)-6-[2-(3-aminopropanoylamino)-4-[[1-[[1-[[3-methoxy-1-[(2S)-2-[1-methoxy-2-methyl-3-oxo-3-[[2-phenyl-1-(1,3-thiazol-2-yl)ethyl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamoyloxymethyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S,3S,4S,5R,6S)-6-[2-(3-aminopropanoylamino)-4-[[1-[[1-[[3-methoxy-1-[(2S)-2-[1-methoxy-2-methyl-3-oxo-3-[[2-phenyl-1-(1,3-thiazol-2-yl)ethyl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamoyloxymethyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
• PubChem CID: 166770900
• Molecular Formula: C56H82N8O16S
• Molecular Weight: 1155.38 g/mol
• Exact Mass: 1154.56
• IUPAC Name: (2S,3S,4S,5R,6S)-6-[2-(3-aminopropanoylamino)-4-[[1-[[1-[[3-methoxy-1-[(2S)-2-[1-methoxy-2-methyl-3-oxo-3-[[2-phenyl-1-(1,3-thiazol-2-yl)ethyl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamoyloxymethyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
• SMILES: CCC(C)C(C(CC(=O)N1CCC[C@H]1C(OC)C(C)C(=O)NC(Cc1ccccc1)c1nccs1)OC)N(C)C(=O)C(NC(=O)C(C)(C)NC(=O)OCc1ccc(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)c(NC(=O)CCN)c1)C(C)C
• InChI: InChI=1S/C56H82N8O16S/c1-11-31(4)43(39(76-9)28-41(66)64-24-15-18-37(64)47(77-10)32(5)49(70)60-36(50-58-23-25-81-50)26-33-16-13-12-14-17-33)63(8)51(71)42(30(2)3)61-54(74)56(6,7)62-55(75)78-29-34-19-20-38(35(27-34)59-40(65)21-22-57)79-53-46(69)44(67)45(68)48(80-53)52(72)73/h12-14,16-17,19-20,23,25,27,30-32,36-37,39,42-48,53,67-69H,11,15,18,21-22,24,26,28-29,57H2,1-10H3,(H,59,65)(H,60,70)(H,61,74)(H,62,75)(H,72,73)/t31?,32?,36?,37-,39?,42?,43?,44-,45-,46+,47?,48-,53+/m0/s1
• InChIKey: OCEJCHOAPVRYAA-ZAECDOJNSA-N
• XLogP: 2.87
• TPSA: 340.07 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 18
• Rotatable Bonds: 28
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1155.38
LogP ≤ 5	2.87
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	18

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,5R,6S)-6-[2-(3-aminopropanoylamino)-4-[[1-[[1-[[3-methoxy-1-[(2S)-2-[1-methoxy-2-methyl-3-oxo-3-[[2-phenyl-1-(1,3-thiazol-2-yl)ethyl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamoyloxymethyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?

The IUPAC name of (2S,3S,4S,5R,6S)-6-[2-(3-aminopropanoylamino)-4-[[1-[[1-[[3-methoxy-1-[(2S)-2-[1-methoxy-2-methyl-3-oxo-3-[[2-phenyl-1-(1,3-thiazol-2-yl)ethyl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamoyloxymethyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (CID 166770900) is (2S,3S,4S,5R,6S)-6-[2-(3-aminopropanoylamino)-4-[[1-[[1-[[3-methoxy-1-[(2S)-2-[1-methoxy-2-methyl-3-oxo-3-[[2-phenyl-1-(1,3-thiazol-2-yl)ethyl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamoyloxymethyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid.

What is the SMILES notation for (2S,3S,4S,5R,6S)-6-[2-(3-aminopropanoylamino)-4-[[1-[[1-[[3-methoxy-1-[(2S)-2-[1-methoxy-2-methyl-3-oxo-3-[[2-phenyl-1-(1,3-thiazol-2-yl)ethyl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamoyloxymethyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?

The canonical SMILES for (2S,3S,4S,5R,6S)-6-[2-(3-aminopropanoylamino)-4-[[1-[[1-[[3-methoxy-1-[(2S)-2-[1-methoxy-2-methyl-3-oxo-3-[[2-phenyl-1-(1,3-thiazol-2-yl)ethyl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamoyloxymethyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid is CCC(C)C(C(CC(=O)N1CCC[C@H]1C(OC)C(C)C(=O)NC(Cc1ccccc1)c1nccs1)OC)N(C)C(=O)C(NC(=O)C(C)(C)NC(=O)OCc1ccc(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)c(NC(=O)CCN)c1)C(C)C.

What is the InChIKey of (2S,3S,4S,5R,6S)-6-[2-(3-aminopropanoylamino)-4-[[1-[[1-[[3-methoxy-1-[(2S)-2-[1-methoxy-2-methyl-3-oxo-3-[[2-phenyl-1-(1,3-thiazol-2-yl)ethyl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamoyloxymethyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?

The InChIKey is OCEJCHOAPVRYAA-ZAECDOJNSA-N. The full InChI is InChI=1S/C56H82N8O16S/c1-11-31(4)43(39(76-9)28-41(66)64-24-15-18-37(64)47(77-10)32(5)49(70)60-36(50-58-23-25-81-50)26-33-16-13-12-14-17-33)63(8)51(71)42(30(2)3)61-54(74)56(6,7)62-55(75)78-29-34-19-20-38(35(27-34)59-40(65)21-22-57)79-53-46(69)44(67)45(68)48(80-53)52(72)73/h12-14,16-17,19-20,23,25,27,30-32,36-37,39,42-48,53,67-69H,11,15,18,21-22,24,26,28-29,57H2,1-10H3,(H,59,65)(H,60,70)(H,61,74)(H,62,75)(H,72,73)/t31?,32?,36?,37-,39?,42?,43?,44-,45-,46+,47?,48-,53+/m0/s1.

What are the key properties of (2S,3S,4S,5R,6S)-6-[2-(3-aminopropanoylamino)-4-[[1-[[1-[[3-methoxy-1-[(2S)-2-[1-methoxy-2-methyl-3-oxo-3-[[2-phenyl-1-(1,3-thiazol-2-yl)ethyl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamoyloxymethyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?

(2S,3S,4S,5R,6S)-6-[2-(3-aminopropanoylamino)-4-[[1-[[1-[[3-methoxy-1-[(2S)-2-[1-methoxy-2-methyl-3-oxo-3-[[2-phenyl-1-(1,3-thiazol-2-yl)ethyl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamoyloxymethyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid has a molecular weight of 1155.38 g/mol, XLogP of 2.87, 28 rotatable bonds, 9 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S,4S,5R,6S)-6-[2-(3-aminopropanoylamino)-4-[[1-[[1-[[3-methoxy-1-[(2S)-2-[1-methoxy-2-methyl-3-oxo-3-[[2-phenyl-1-(1,3-thiazol-2-yl)ethyl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamoyloxymethyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 166770900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).