(2S,3S,4R,5R,6S)-6-[2-[2-[[(3-amino-3-oxopropyl)-[2-[[3-[[(2Z)-2-ethylidenehydrazinyl]methyl]-5,7-dimethyl-1-adamantyl]oxy]ethyl]carbamoyl]oxymethyl]-5-[[(2S)-2-[[(2S)-2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]ethyl]-3,4,5-trihydroxyoxane-2-carboxylic acid

C50H72N8O15 — CID 146519039

About (2S,3S,4R,5R,6S)-6-[2-[2-[[(3-amino-3-oxopropyl)-[2-[[3-[[(2Z)-2-ethylidenehydrazinyl]methyl]-5,7-dimethyl-1-adamantyl]oxy]ethyl]carbamoyl]oxymethyl]-5-[[(2S)-2-[[(2S)-2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]ethyl]-3,4,5-trihydroxyoxane-2-carboxylic acid

(2S,3S,4R,5R,6S)-6-[2-[2-[[(3-amino-3-oxopropyl)-[2-[[3-[[(2Z)-2-ethylidenehydrazinyl]methyl]-5,7-dimethyl-1-adamantyl]oxy]ethyl]carbamoyl]oxymethyl]-5-[[(2S)-2-[[(2S)-2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]ethyl]-3,4,5-trihydroxyoxane-2-carboxylic acid (PubChem CID 146519039) has the molecular formula C50H72N8O15 and a molecular weight of 1025.17 g/mol. Its IUPAC name is (2S,3S,4R,5R,6S)-6-[2-[2-[[(3-amino-3-oxopropyl)-[2-[[3-[[(2Z)-2-ethylidenehydrazinyl]methyl]-5,7-dimethyl-1-adamantyl]oxy]ethyl]carbamoyl]oxymethyl]-5-[[(2S)-2-[[(2S)-2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]ethyl]-3,4,5-trihydroxyoxane-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S,3S,4R,5R,6S)-6-[2-[2-[[(3-amino-3-oxopropyl)-[2-[[3-[[(2Z)-2-ethylidenehydrazinyl]methyl]-5,7-dimethyl-1-adamantyl]oxy]ethyl]carbamoyl]oxymethyl]-5-[[(2S)-2-[[(2S)-2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]ethyl]-3,4,5-trihydroxyoxane-2-carboxylic acid
• PubChem CID: 146519039
• Molecular Formula: C50H72N8O15
• Molecular Weight: 1025.17 g/mol
• Exact Mass: 1024.51
• IUPAC Name: (2S,3S,4R,5R,6S)-6-[2-[2-[[(3-amino-3-oxopropyl)-[2-[[3-[[(2Z)-2-ethylidenehydrazinyl]methyl]-5,7-dimethyl-1-adamantyl]oxy]ethyl]carbamoyl]oxymethyl]-5-[[(2S)-2-[[(2S)-2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]ethyl]-3,4,5-trihydroxyoxane-2-carboxylic acid
• SMILES: C/C=N\NCC12CC3(C)CC(C)(C1)CC(OCCN(CCC(N)=O)C(=O)OCc1ccc(NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)CN4C(=O)C=CC4=O)C(C)C)cc1CC[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O)(C3)C2
• InChI: InChI=1S/C50H72N8O15/c1-7-52-53-27-49-22-47(5)21-48(6,23-49)25-50(24-47,26-49)72-17-16-57(15-14-34(51)59)46(70)71-20-31-8-10-32(18-30(31)9-11-33-39(63)40(64)41(65)42(73-33)45(68)69)55-43(66)29(4)54-44(67)38(28(2)3)56-35(60)19-58-36(61)12-13-37(58)62/h7-8,10,12-13,18,28-29,33,38-42,53,63-65H,9,11,14-17,19-27H2,1-6H3,(H2,51,59)(H,54,67)(H,55,66)(H,56,60)(H,68,69)/b52-7-/t29-,33-,38-,39-,40+,41-,42-,47?,48?,49?,50?/m0/s1
• InChIKey: QBXVGCKBPWFYSN-USNASGJXSA-N
• XLogP: 0.61
• TPSA: 338.15 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 16
• Rotatable Bonds: 24
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1025.17
LogP ≤ 5	0.61
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R,5R,6S)-6-[2-[2-[[(3-amino-3-oxopropyl)-[2-[[3-[[(2Z)-2-ethylidenehydrazinyl]methyl]-5,7-dimethyl-1-adamantyl]oxy]ethyl]carbamoyl]oxymethyl]-5-[[(2S)-2-[[(2S)-2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]ethyl]-3,4,5-trihydroxyoxane-2-carboxylic acid?

The IUPAC name of (2S,3S,4R,5R,6S)-6-[2-[2-[[(3-amino-3-oxopropyl)-[2-[[3-[[(2Z)-2-ethylidenehydrazinyl]methyl]-5,7-dimethyl-1-adamantyl]oxy]ethyl]carbamoyl]oxymethyl]-5-[[(2S)-2-[[(2S)-2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]ethyl]-3,4,5-trihydroxyoxane-2-carboxylic acid (CID 146519039) is (2S,3S,4R,5R,6S)-6-[2-[2-[[(3-amino-3-oxopropyl)-[2-[[3-[[(2Z)-2-ethylidenehydrazinyl]methyl]-5,7-dimethyl-1-adamantyl]oxy]ethyl]carbamoyl]oxymethyl]-5-[[(2S)-2-[[(2S)-2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]ethyl]-3,4,5-trihydroxyoxane-2-carboxylic acid.

What is the SMILES notation for (2S,3S,4R,5R,6S)-6-[2-[2-[[(3-amino-3-oxopropyl)-[2-[[3-[[(2Z)-2-ethylidenehydrazinyl]methyl]-5,7-dimethyl-1-adamantyl]oxy]ethyl]carbamoyl]oxymethyl]-5-[[(2S)-2-[[(2S)-2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]ethyl]-3,4,5-trihydroxyoxane-2-carboxylic acid?

The canonical SMILES for (2S,3S,4R,5R,6S)-6-[2-[2-[[(3-amino-3-oxopropyl)-[2-[[3-[[(2Z)-2-ethylidenehydrazinyl]methyl]-5,7-dimethyl-1-adamantyl]oxy]ethyl]carbamoyl]oxymethyl]-5-[[(2S)-2-[[(2S)-2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]ethyl]-3,4,5-trihydroxyoxane-2-carboxylic acid is C/C=N\NCC12CC3(C)CC(C)(C1)CC(OCCN(CCC(N)=O)C(=O)OCc1ccc(NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)CN4C(=O)C=CC4=O)C(C)C)cc1CC[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O)(C3)C2.

What is the InChIKey of (2S,3S,4R,5R,6S)-6-[2-[2-[[(3-amino-3-oxopropyl)-[2-[[3-[[(2Z)-2-ethylidenehydrazinyl]methyl]-5,7-dimethyl-1-adamantyl]oxy]ethyl]carbamoyl]oxymethyl]-5-[[(2S)-2-[[(2S)-2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]ethyl]-3,4,5-trihydroxyoxane-2-carboxylic acid?

The InChIKey is QBXVGCKBPWFYSN-USNASGJXSA-N. The full InChI is InChI=1S/C50H72N8O15/c1-7-52-53-27-49-22-47(5)21-48(6,23-49)25-50(24-47,26-49)72-17-16-57(15-14-34(51)59)46(70)71-20-31-8-10-32(18-30(31)9-11-33-39(63)40(64)41(65)42(73-33)45(68)69)55-43(66)29(4)54-44(67)38(28(2)3)56-35(60)19-58-36(61)12-13-37(58)62/h7-8,10,12-13,18,28-29,33,38-42,53,63-65H,9,11,14-17,19-27H2,1-6H3,(H2,51,59)(H,54,67)(H,55,66)(H,56,60)(H,68,69)/b52-7-/t29-,33-,38-,39-,40+,41-,42-,47?,48?,49?,50?/m0/s1.

What are the key properties of (2S,3S,4R,5R,6S)-6-[2-[2-[[(3-amino-3-oxopropyl)-[2-[[3-[[(2Z)-2-ethylidenehydrazinyl]methyl]-5,7-dimethyl-1-adamantyl]oxy]ethyl]carbamoyl]oxymethyl]-5-[[(2S)-2-[[(2S)-2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]ethyl]-3,4,5-trihydroxyoxane-2-carboxylic acid?

(2S,3S,4R,5R,6S)-6-[2-[2-[[(3-amino-3-oxopropyl)-[2-[[3-[[(2Z)-2-ethylidenehydrazinyl]methyl]-5,7-dimethyl-1-adamantyl]oxy]ethyl]carbamoyl]oxymethyl]-5-[[(2S)-2-[[(2S)-2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]ethyl]-3,4,5-trihydroxyoxane-2-carboxylic acid has a molecular weight of 1025.17 g/mol, XLogP of 0.61, 24 rotatable bonds, 9 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S,4R,5R,6S)-6-[2-[2-[[(3-amino-3-oxopropyl)-[2-[[3-[[(2Z)-2-ethylidenehydrazinyl]methyl]-5,7-dimethyl-1-adamantyl]oxy]ethyl]carbamoyl]oxymethyl]-5-[[(2S)-2-[[(2S)-2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]ethyl]-3,4,5-trihydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 146519039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).