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

C60H84N9O17S+ — CID 166791558

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

(2S,3S,4S,5R,6S)-6-[2-[3-[[3-amino-2-(2,5-dioxopyrrol-1-yl)propanoyl]amino]propanoylamino]-4-[[(2R)-2-[[(2S,3S)-1-[[(3R)-1-[4-[[(2R,4S)-4-carboxy-1-phenylpentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-1-methoxy-2-methylpentan-3-yl]-methylamino]-3-methyl-1-oxopentan-2-yl]carbamoyl]-1-methylpiperidin-1-ium-1-yl]methyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (PubChem CID 166791558) has the molecular formula C60H84N9O17S+ and a molecular weight of 1235.44 g/mol. Its IUPAC name is (2S,3S,4S,5R,6S)-6-[2-[3-[[3-amino-2-(2,5-dioxopyrrol-1-yl)propanoyl]amino]propanoylamino]-4-[[(2R)-2-[[(2S,3S)-1-[[(3R)-1-[4-[[(2R,4S)-4-carboxy-1-phenylpentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-1-methoxy-2-methylpentan-3-yl]-methylamino]-3-methyl-1-oxopentan-2-yl]carbamoyl]-1-methylpiperidin-1-ium-1-yl]methyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S,3S,4S,5R,6S)-6-[2-[3-[[3-amino-2-(2,5-dioxopyrrol-1-yl)propanoyl]amino]propanoylamino]-4-[[(2R)-2-[[(2S,3S)-1-[[(3R)-1-[4-[[(2R,4S)-4-carboxy-1-phenylpentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-1-methoxy-2-methylpentan-3-yl]-methylamino]-3-methyl-1-oxopentan-2-yl]carbamoyl]-1-methylpiperidin-1-ium-1-yl]methyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
• PubChem CID: 166791558
• Molecular Formula: C60H84N9O17S+
• Molecular Weight: 1235.44 g/mol
• Exact Mass: 1234.57
• IUPAC Name: (2S,3S,4S,5R,6S)-6-[2-[3-[[3-amino-2-(2,5-dioxopyrrol-1-yl)propanoyl]amino]propanoylamino]-4-[[(2R)-2-[[(2S,3S)-1-[[(3R)-1-[4-[[(2R,4S)-4-carboxy-1-phenylpentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-1-methoxy-2-methylpentan-3-yl]-methylamino]-3-methyl-1-oxopentan-2-yl]carbamoyl]-1-methylpiperidin-1-ium-1-yl]methyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
• SMILES: CC[C@H](C(C)C(OC)c1nc(C(=O)N[C@@H](Cc2ccccc2)C[C@H](C)C(=O)O)cs1)N(C)C(=O)[C@@H](NC(=O)[C@H]1CCCC[N+]1(C)Cc1ccc(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)c(NC(=O)CCNC(=O)C(CN)N2C(=O)C=CC2=O)c1)[C@@H](C)CC
• InChI: InChI=1S/C60H83N9O17S/c1-9-32(3)47(57(79)67(6)40(10-2)34(5)51(84-8)56-65-39(31-87-56)53(76)63-37(26-33(4)58(80)81)27-35-16-12-11-13-17-35)66-55(78)42-18-14-15-25-69(42,7)30-36-19-20-43(85-60-50(75)48(73)49(74)52(86-60)59(82)83)38(28-36)64-44(70)23-24-62-54(77)41(29-61)68-45(71)21-22-46(68)72/h11-13,16-17,19-22,28,31-34,37,40-42,47-52,60,73-75H,9-10,14-15,18,23-27,29-30,61H2,1-8H3,(H5-,62,63,64,66,70,76,77,78,80,81,82,83)/p+1/t32-,33-,34?,37+,40+,41?,42+,47-,48-,49-,50+,51?,52-,60+,69?/m0/s1
• InChIKey: WTBHYYICCVZIPU-BACHXFNRSA-O
• XLogP: 1.85
• TPSA: 375.98 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 18
• Rotatable Bonds: 30
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1235.44
LogP ≤ 5	1.85
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	18

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,6S)-6-[2-[3-[[3-amino-2-(2,5-dioxopyrrol-1-yl)propanoyl]amino]propanoylamino]-4-[[(2R)-2-[[(2S,3S)-1-[[(3R)-1-[4-[[(2R,4S)-4-carboxy-1-phenylpentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-1-methoxy-2-methylpentan-3-yl]-methylamino]-3-methyl-1-oxopentan-2-yl]carbamoyl]-1-methylpiperidin-1-ium-1-yl]methyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?

The IUPAC name of (2S,3S,4S,5R,6S)-6-[2-[3-[[3-amino-2-(2,5-dioxopyrrol-1-yl)propanoyl]amino]propanoylamino]-4-[[(2R)-2-[[(2S,3S)-1-[[(3R)-1-[4-[[(2R,4S)-4-carboxy-1-phenylpentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-1-methoxy-2-methylpentan-3-yl]-methylamino]-3-methyl-1-oxopentan-2-yl]carbamoyl]-1-methylpiperidin-1-ium-1-yl]methyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (CID 166791558) is (2S,3S,4S,5R,6S)-6-[2-[3-[[3-amino-2-(2,5-dioxopyrrol-1-yl)propanoyl]amino]propanoylamino]-4-[[(2R)-2-[[(2S,3S)-1-[[(3R)-1-[4-[[(2R,4S)-4-carboxy-1-phenylpentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-1-methoxy-2-methylpentan-3-yl]-methylamino]-3-methyl-1-oxopentan-2-yl]carbamoyl]-1-methylpiperidin-1-ium-1-yl]methyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid.

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

The canonical SMILES for (2S,3S,4S,5R,6S)-6-[2-[3-[[3-amino-2-(2,5-dioxopyrrol-1-yl)propanoyl]amino]propanoylamino]-4-[[(2R)-2-[[(2S,3S)-1-[[(3R)-1-[4-[[(2R,4S)-4-carboxy-1-phenylpentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-1-methoxy-2-methylpentan-3-yl]-methylamino]-3-methyl-1-oxopentan-2-yl]carbamoyl]-1-methylpiperidin-1-ium-1-yl]methyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid is CC[C@H](C(C)C(OC)c1nc(C(=O)N[C@@H](Cc2ccccc2)C[C@H](C)C(=O)O)cs1)N(C)C(=O)[C@@H](NC(=O)[C@H]1CCCC[N+]1(C)Cc1ccc(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)c(NC(=O)CCNC(=O)C(CN)N2C(=O)C=CC2=O)c1)[C@@H](C)CC.

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

The InChIKey is WTBHYYICCVZIPU-BACHXFNRSA-O. The full InChI is InChI=1S/C60H83N9O17S/c1-9-32(3)47(57(79)67(6)40(10-2)34(5)51(84-8)56-65-39(31-87-56)53(76)63-37(26-33(4)58(80)81)27-35-16-12-11-13-17-35)66-55(78)42-18-14-15-25-69(42,7)30-36-19-20-43(85-60-50(75)48(73)49(74)52(86-60)59(82)83)38(28-36)64-44(70)23-24-62-54(77)41(29-61)68-45(71)21-22-46(68)72/h11-13,16-17,19-22,28,31-34,37,40-42,47-52,60,73-75H,9-10,14-15,18,23-27,29-30,61H2,1-8H3,(H5-,62,63,64,66,70,76,77,78,80,81,82,83)/p+1/t32-,33-,34?,37+,40+,41?,42+,47-,48-,49-,50+,51?,52-,60+,69?/m0/s1.

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

(2S,3S,4S,5R,6S)-6-[2-[3-[[3-amino-2-(2,5-dioxopyrrol-1-yl)propanoyl]amino]propanoylamino]-4-[[(2R)-2-[[(2S,3S)-1-[[(3R)-1-[4-[[(2R,4S)-4-carboxy-1-phenylpentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-1-methoxy-2-methylpentan-3-yl]-methylamino]-3-methyl-1-oxopentan-2-yl]carbamoyl]-1-methylpiperidin-1-ium-1-yl]methyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid has a molecular weight of 1235.44 g/mol, XLogP of 1.85, 30 rotatable bonds, 10 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-[[3-amino-2-(2,5-dioxopyrrol-1-yl)propanoyl]amino]propanoylamino]-4-[[(2R)-2-[[(2S,3S)-1-[[(3R)-1-[4-[[(2R,4S)-4-carboxy-1-phenylpentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-1-methoxy-2-methylpentan-3-yl]-methylamino]-3-methyl-1-oxopentan-2-yl]carbamoyl]-1-methylpiperidin-1-ium-1-yl]methyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 166791558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).