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

C67H96N9O19S+ — CID 130364541

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

(2S,3S,4S,5R,6S)-6-[4-[[(2R)-2-[[(2S,3S)-1-[[(1R,3R)-1-[4-[[(2R,4S)-4-carboxy-1-phenylpentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-4-methyl-1-propoxypentan-3-yl]-methylamino]-3-methyl-1-oxopentan-2-yl]carbamoyl]-1-methylpiperidin-1-ium-1-yl]methyl]-2-[3-[[(2S)-2-(2,5-dioxopyrrol-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoylamino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (PubChem CID 130364541) has the molecular formula C67H96N9O19S+ and a molecular weight of 1363.62 g/mol. Its IUPAC name is (2S,3S,4S,5R,6S)-6-[4-[[(2R)-2-[[(2S,3S)-1-[[(1R,3R)-1-[4-[[(2R,4S)-4-carboxy-1-phenylpentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-4-methyl-1-propoxypentan-3-yl]-methylamino]-3-methyl-1-oxopentan-2-yl]carbamoyl]-1-methylpiperidin-1-ium-1-yl]methyl]-2-[3-[[(2S)-2-(2,5-dioxopyrrol-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoylamino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S,3S,4S,5R,6S)-6-[4-[[(2R)-2-[[(2S,3S)-1-[[(1R,3R)-1-[4-[[(2R,4S)-4-carboxy-1-phenylpentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-4-methyl-1-propoxypentan-3-yl]-methylamino]-3-methyl-1-oxopentan-2-yl]carbamoyl]-1-methylpiperidin-1-ium-1-yl]methyl]-2-[3-[[(2S)-2-(2,5-dioxopyrrol-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoylamino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
• PubChem CID: 130364541
• Molecular Formula: C67H96N9O19S+
• Molecular Weight: 1363.62 g/mol
• Exact Mass: 1362.65
• IUPAC Name: (2S,3S,4S,5R,6S)-6-[4-[[(2R)-2-[[(2S,3S)-1-[[(1R,3R)-1-[4-[[(2R,4S)-4-carboxy-1-phenylpentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-4-methyl-1-propoxypentan-3-yl]-methylamino]-3-methyl-1-oxopentan-2-yl]carbamoyl]-1-methylpiperidin-1-ium-1-yl]methyl]-2-[3-[[(2S)-2-(2,5-dioxopyrrol-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoylamino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
• SMILES: CCCO[C@H](C[C@H](C(C)C)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@H](CNC(=O)OC(C)(C)C)N2C(=O)C=CC2=O)c1)[C@@H](C)CC)c1nc(C(=O)N[C@@H](Cc2ccccc2)C[C@H](C)C(=O)O)cs1
• InChI: InChI=1S/C67H95N9O19S/c1-12-29-92-49(61-72-44(36-96-61)58(83)70-42(30-39(6)63(87)88)31-40-19-15-14-16-20-40)33-45(37(3)4)74(10)62(86)53(38(5)13-2)73-60(85)47-21-17-18-28-76(47,11)35-41-22-23-48(93-65-56(82)54(80)55(81)57(94-65)64(89)90)43(32-41)71-50(77)26-27-68-59(84)46(75-51(78)24-25-52(75)79)34-69-66(91)95-67(7,8)9/h14-16,19-20,22-25,32,36-39,42,45-47,49,53-57,65,80-82H,12-13,17-18,21,26-31,33-35H2,1-11H3,(H6-,68,69,70,71,73,77,83,84,85,87,88,89,90,91)/p+1/t38-,39-,42+,45+,46-,47+,49+,53-,54-,55-,56+,57-,65+,76?/m0/s1
• InChIKey: HAUBVZGMQRPXGM-GHBATUQFSA-O
• XLogP: 4.20
• TPSA: 388.29 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 19
• Rotatable Bonds: 33
• Heavy Atoms: 96
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1363.62
LogP ≤ 5	4.20
H-Bond Donors ≤ 5	10
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,6S)-6-[4-[[(2R)-2-[[(2S,3S)-1-[[(1R,3R)-1-[4-[[(2R,4S)-4-carboxy-1-phenylpentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-4-methyl-1-propoxypentan-3-yl]-methylamino]-3-methyl-1-oxopentan-2-yl]carbamoyl]-1-methylpiperidin-1-ium-1-yl]methyl]-2-[3-[[(2S)-2-(2,5-dioxopyrrol-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoylamino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?

The IUPAC name of (2S,3S,4S,5R,6S)-6-[4-[[(2R)-2-[[(2S,3S)-1-[[(1R,3R)-1-[4-[[(2R,4S)-4-carboxy-1-phenylpentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-4-methyl-1-propoxypentan-3-yl]-methylamino]-3-methyl-1-oxopentan-2-yl]carbamoyl]-1-methylpiperidin-1-ium-1-yl]methyl]-2-[3-[[(2S)-2-(2,5-dioxopyrrol-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoylamino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (CID 130364541) is (2S,3S,4S,5R,6S)-6-[4-[[(2R)-2-[[(2S,3S)-1-[[(1R,3R)-1-[4-[[(2R,4S)-4-carboxy-1-phenylpentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-4-methyl-1-propoxypentan-3-yl]-methylamino]-3-methyl-1-oxopentan-2-yl]carbamoyl]-1-methylpiperidin-1-ium-1-yl]methyl]-2-[3-[[(2S)-2-(2,5-dioxopyrrol-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoylamino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid.

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

The canonical SMILES for (2S,3S,4S,5R,6S)-6-[4-[[(2R)-2-[[(2S,3S)-1-[[(1R,3R)-1-[4-[[(2R,4S)-4-carboxy-1-phenylpentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-4-methyl-1-propoxypentan-3-yl]-methylamino]-3-methyl-1-oxopentan-2-yl]carbamoyl]-1-methylpiperidin-1-ium-1-yl]methyl]-2-[3-[[(2S)-2-(2,5-dioxopyrrol-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoylamino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid is CCCO[C@H](C[C@H](C(C)C)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@H](CNC(=O)OC(C)(C)C)N2C(=O)C=CC2=O)c1)[C@@H](C)CC)c1nc(C(=O)N[C@@H](Cc2ccccc2)C[C@H](C)C(=O)O)cs1.

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

The InChIKey is HAUBVZGMQRPXGM-GHBATUQFSA-O. The full InChI is InChI=1S/C67H95N9O19S/c1-12-29-92-49(61-72-44(36-96-61)58(83)70-42(30-39(6)63(87)88)31-40-19-15-14-16-20-40)33-45(37(3)4)74(10)62(86)53(38(5)13-2)73-60(85)47-21-17-18-28-76(47,11)35-41-22-23-48(93-65-56(82)54(80)55(81)57(94-65)64(89)90)43(32-41)71-50(77)26-27-68-59(84)46(75-51(78)24-25-52(75)79)34-69-66(91)95-67(7,8)9/h14-16,19-20,22-25,32,36-39,42,45-47,49,53-57,65,80-82H,12-13,17-18,21,26-31,33-35H2,1-11H3,(H6-,68,69,70,71,73,77,83,84,85,87,88,89,90,91)/p+1/t38-,39-,42+,45+,46-,47+,49+,53-,54-,55-,56+,57-,65+,76?/m0/s1.

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

(2S,3S,4S,5R,6S)-6-[4-[[(2R)-2-[[(2S,3S)-1-[[(1R,3R)-1-[4-[[(2R,4S)-4-carboxy-1-phenylpentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-4-methyl-1-propoxypentan-3-yl]-methylamino]-3-methyl-1-oxopentan-2-yl]carbamoyl]-1-methylpiperidin-1-ium-1-yl]methyl]-2-[3-[[(2S)-2-(2,5-dioxopyrrol-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoylamino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid has a molecular weight of 1363.62 g/mol, XLogP of 4.20, 33 rotatable bonds, 10 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S,4S,5R,6S)-6-[4-[[(2R)-2-[[(2S,3S)-1-[[(1R,3R)-1-[4-[[(2R,4S)-4-carboxy-1-phenylpentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-4-methyl-1-propoxypentan-3-yl]-methylamino]-3-methyl-1-oxopentan-2-yl]carbamoyl]-1-methylpiperidin-1-ium-1-yl]methyl]-2-[3-[[(2S)-2-(2,5-dioxopyrrol-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoylamino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 130364541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).