(2S,3S,4S,5R)-6-[4-[[(2R)-2-[[(2S,3S)-1-[[(1R,3R)-1-acetyloxy-1-[4-[[(2R,4S)-4-carboxy-1-phenylpentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-4-methylpentan-3-yl]-methylamino]-3-methyl-1-oxopentan-2-yl]carbamoyl]-1-methylpiperidin-1-ium-1-yl]methyl]-2-[3-[3-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]propanoylamino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

C62H87N8O18S2+ — CID 163901051

About (2S,3S,4S,5R)-6-[4-[[(2R)-2-[[(2S,3S)-1-[[(1R,3R)-1-acetyloxy-1-[4-[[(2R,4S)-4-carboxy-1-phenylpentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-4-methylpentan-3-yl]-methylamino]-3-methyl-1-oxopentan-2-yl]carbamoyl]-1-methylpiperidin-1-ium-1-yl]methyl]-2-[3-[3-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]propanoylamino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

(2S,3S,4S,5R)-6-[4-[[(2R)-2-[[(2S,3S)-1-[[(1R,3R)-1-acetyloxy-1-[4-[[(2R,4S)-4-carboxy-1-phenylpentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-4-methylpentan-3-yl]-methylamino]-3-methyl-1-oxopentan-2-yl]carbamoyl]-1-methylpiperidin-1-ium-1-yl]methyl]-2-[3-[3-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]propanoylamino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (PubChem CID 163901051) has the molecular formula C62H87N8O18S2+ and a molecular weight of 1296.55 g/mol. Its IUPAC name is (2S,3S,4S,5R)-6-[4-[[(2R)-2-[[(2S,3S)-1-[[(1R,3R)-1-acetyloxy-1-[4-[[(2R,4S)-4-carboxy-1-phenylpentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-4-methylpentan-3-yl]-methylamino]-3-methyl-1-oxopentan-2-yl]carbamoyl]-1-methylpiperidin-1-ium-1-yl]methyl]-2-[3-[3-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]propanoylamino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S,3S,4S,5R)-6-[4-[[(2R)-2-[[(2S,3S)-1-[[(1R,3R)-1-acetyloxy-1-[4-[[(2R,4S)-4-carboxy-1-phenylpentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-4-methylpentan-3-yl]-methylamino]-3-methyl-1-oxopentan-2-yl]carbamoyl]-1-methylpiperidin-1-ium-1-yl]methyl]-2-[3-[3-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]propanoylamino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
• PubChem CID: 163901051
• Molecular Formula: C62H87N8O18S2+
• Molecular Weight: 1296.55 g/mol
• Exact Mass: 1295.56
• IUPAC Name: (2S,3S,4S,5R)-6-[4-[[(2R)-2-[[(2S,3S)-1-[[(1R,3R)-1-acetyloxy-1-[4-[[(2R,4S)-4-carboxy-1-phenylpentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-4-methylpentan-3-yl]-methylamino]-3-methyl-1-oxopentan-2-yl]carbamoyl]-1-methylpiperidin-1-ium-1-yl]methyl]-2-[3-[3-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]propanoylamino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
• SMILES: CC[C@H](C)[C@H](NC(=O)[C@H]1CCCC[N+]1(C)Cc1ccc(OC2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)c(NC(=O)CCNC(=O)CCN2C(=O)CC(SC)C2=O)c1)C(=O)N(C)[C@H](C[C@@H](OC(C)=O)c1nc(C(=O)N[C@@H](Cc2ccccc2)C[C@H](C)C(=O)O)cs1)C(C)C
• InChI: InChI=1S/C62H86N8O18S2/c1-10-34(4)50(59(81)68(7)42(33(2)3)29-45(86-36(6)71)57-66-41(32-90-57)55(78)64-39(26-35(5)60(82)83)27-37-16-12-11-13-17-37)67-56(79)43-18-14-15-25-70(43,8)31-38-19-20-44(87-62-53(77)51(75)52(76)54(88-62)61(84)85)40(28-38)65-48(73)21-23-63-47(72)22-24-69-49(74)30-46(89-9)58(69)80/h11-13,16-17,19-20,28,32-35,39,42-43,45-46,50-54,62,75-77H,10,14-15,18,21-27,29-31H2,1-9H3,(H5-,63,64,65,67,72,73,78,79,82,83,84,85)/p+1/t34-,35-,39+,42+,43+,45+,46?,50-,51-,52-,53+,54-,62?,70?/m0/s1
• InChIKey: QJWYZHLGMNVPKR-RPXBFVHBSA-O
• XLogP: 3.40
• TPSA: 367.03 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 19
• Rotatable Bonds: 31
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1296.55
LogP ≤ 5	3.40
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,5R)-6-[4-[[(2R)-2-[[(2S,3S)-1-[[(1R,3R)-1-acetyloxy-1-[4-[[(2R,4S)-4-carboxy-1-phenylpentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-4-methylpentan-3-yl]-methylamino]-3-methyl-1-oxopentan-2-yl]carbamoyl]-1-methylpiperidin-1-ium-1-yl]methyl]-2-[3-[3-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]propanoylamino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?

The IUPAC name of (2S,3S,4S,5R)-6-[4-[[(2R)-2-[[(2S,3S)-1-[[(1R,3R)-1-acetyloxy-1-[4-[[(2R,4S)-4-carboxy-1-phenylpentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-4-methylpentan-3-yl]-methylamino]-3-methyl-1-oxopentan-2-yl]carbamoyl]-1-methylpiperidin-1-ium-1-yl]methyl]-2-[3-[3-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]propanoylamino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (CID 163901051) is (2S,3S,4S,5R)-6-[4-[[(2R)-2-[[(2S,3S)-1-[[(1R,3R)-1-acetyloxy-1-[4-[[(2R,4S)-4-carboxy-1-phenylpentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-4-methylpentan-3-yl]-methylamino]-3-methyl-1-oxopentan-2-yl]carbamoyl]-1-methylpiperidin-1-ium-1-yl]methyl]-2-[3-[3-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]propanoylamino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid.

What is the SMILES notation for (2S,3S,4S,5R)-6-[4-[[(2R)-2-[[(2S,3S)-1-[[(1R,3R)-1-acetyloxy-1-[4-[[(2R,4S)-4-carboxy-1-phenylpentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-4-methylpentan-3-yl]-methylamino]-3-methyl-1-oxopentan-2-yl]carbamoyl]-1-methylpiperidin-1-ium-1-yl]methyl]-2-[3-[3-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]propanoylamino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?

The canonical SMILES for (2S,3S,4S,5R)-6-[4-[[(2R)-2-[[(2S,3S)-1-[[(1R,3R)-1-acetyloxy-1-[4-[[(2R,4S)-4-carboxy-1-phenylpentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-4-methylpentan-3-yl]-methylamino]-3-methyl-1-oxopentan-2-yl]carbamoyl]-1-methylpiperidin-1-ium-1-yl]methyl]-2-[3-[3-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]propanoylamino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid is CC[C@H](C)[C@H](NC(=O)[C@H]1CCCC[N+]1(C)Cc1ccc(OC2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)c(NC(=O)CCNC(=O)CCN2C(=O)CC(SC)C2=O)c1)C(=O)N(C)[C@H](C[C@@H](OC(C)=O)c1nc(C(=O)N[C@@H](Cc2ccccc2)C[C@H](C)C(=O)O)cs1)C(C)C.

What is the InChIKey of (2S,3S,4S,5R)-6-[4-[[(2R)-2-[[(2S,3S)-1-[[(1R,3R)-1-acetyloxy-1-[4-[[(2R,4S)-4-carboxy-1-phenylpentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-4-methylpentan-3-yl]-methylamino]-3-methyl-1-oxopentan-2-yl]carbamoyl]-1-methylpiperidin-1-ium-1-yl]methyl]-2-[3-[3-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]propanoylamino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?

The InChIKey is QJWYZHLGMNVPKR-RPXBFVHBSA-O. The full InChI is InChI=1S/C62H86N8O18S2/c1-10-34(4)50(59(81)68(7)42(33(2)3)29-45(86-36(6)71)57-66-41(32-90-57)55(78)64-39(26-35(5)60(82)83)27-37-16-12-11-13-17-37)67-56(79)43-18-14-15-25-70(43,8)31-38-19-20-44(87-62-53(77)51(75)52(76)54(88-62)61(84)85)40(28-38)65-48(73)21-23-63-47(72)22-24-69-49(74)30-46(89-9)58(69)80/h11-13,16-17,19-20,28,32-35,39,42-43,45-46,50-54,62,75-77H,10,14-15,18,21-27,29-31H2,1-9H3,(H5-,63,64,65,67,72,73,78,79,82,83,84,85)/p+1/t34-,35-,39+,42+,43+,45+,46?,50-,51-,52-,53+,54-,62?,70?/m0/s1.

What are the key properties of (2S,3S,4S,5R)-6-[4-[[(2R)-2-[[(2S,3S)-1-[[(1R,3R)-1-acetyloxy-1-[4-[[(2R,4S)-4-carboxy-1-phenylpentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-4-methylpentan-3-yl]-methylamino]-3-methyl-1-oxopentan-2-yl]carbamoyl]-1-methylpiperidin-1-ium-1-yl]methyl]-2-[3-[3-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]propanoylamino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?

(2S,3S,4S,5R)-6-[4-[[(2R)-2-[[(2S,3S)-1-[[(1R,3R)-1-acetyloxy-1-[4-[[(2R,4S)-4-carboxy-1-phenylpentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-4-methylpentan-3-yl]-methylamino]-3-methyl-1-oxopentan-2-yl]carbamoyl]-1-methylpiperidin-1-ium-1-yl]methyl]-2-[3-[3-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]propanoylamino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid has a molecular weight of 1296.55 g/mol, XLogP of 3.40, 31 rotatable bonds, 9 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S,4S,5R)-6-[4-[[(2R)-2-[[(2S,3S)-1-[[(1R,3R)-1-acetyloxy-1-[4-[[(2R,4S)-4-carboxy-1-phenylpentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-4-methylpentan-3-yl]-methylamino]-3-methyl-1-oxopentan-2-yl]carbamoyl]-1-methylpiperidin-1-ium-1-yl]methyl]-2-[3-[3-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]propanoylamino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 163901051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).