(2R)-2-amino-3-[[1-[2-[(2S)-1-[2-amino-4-[5-[5-amino-2-methoxy-4-[(2S)-4-methylidene-2-(1,3-oxazolidin-2-yl)pyrrolidine-1-carbonyl]phenoxy]pentoxy]-5-methoxybenzoyl]-4-methylidenepyrrolidin-2-yl]-1,3-oxazolidine-3-carbonyl]oxy-2-methylpropan-2-yl]disulfanyl]propanoic acid

C45H63N7O12S2 — CID 131977490

About (2R)-2-amino-3-[[1-[2-[(2S)-1-[2-amino-4-[5-[5-amino-2-methoxy-4-[(2S)-4-methylidene-2-(1,3-oxazolidin-2-yl)pyrrolidine-1-carbonyl]phenoxy]pentoxy]-5-methoxybenzoyl]-4-methylidenepyrrolidin-2-yl]-1,3-oxazolidine-3-carbonyl]oxy-2-methylpropan-2-yl]disulfanyl]propanoic acid

(2R)-2-amino-3-[[1-[2-[(2S)-1-[2-amino-4-[5-[5-amino-2-methoxy-4-[(2S)-4-methylidene-2-(1,3-oxazolidin-2-yl)pyrrolidine-1-carbonyl]phenoxy]pentoxy]-5-methoxybenzoyl]-4-methylidenepyrrolidin-2-yl]-1,3-oxazolidine-3-carbonyl]oxy-2-methylpropan-2-yl]disulfanyl]propanoic acid (PubChem CID 131977490) has the molecular formula C45H63N7O12S2 and a molecular weight of 958.17 g/mol. Its IUPAC name is (2R)-2-amino-3-[[1-[2-[(2S)-1-[2-amino-4-[5-[5-amino-2-methoxy-4-[(2S)-4-methylidene-2-(1,3-oxazolidin-2-yl)pyrrolidine-1-carbonyl]phenoxy]pentoxy]-5-methoxybenzoyl]-4-methylidenepyrrolidin-2-yl]-1,3-oxazolidine-3-carbonyl]oxy-2-methylpropan-2-yl]disulfanyl]propanoic acid.

Molecular Properties

• Compound Name: (2R)-2-amino-3-[[1-[2-[(2S)-1-[2-amino-4-[5-[5-amino-2-methoxy-4-[(2S)-4-methylidene-2-(1,3-oxazolidin-2-yl)pyrrolidine-1-carbonyl]phenoxy]pentoxy]-5-methoxybenzoyl]-4-methylidenepyrrolidin-2-yl]-1,3-oxazolidine-3-carbonyl]oxy-2-methylpropan-2-yl]disulfanyl]propanoic acid
• PubChem CID: 131977490
• Molecular Formula: C45H63N7O12S2
• Molecular Weight: 958.17 g/mol
• Exact Mass: 957.40
• IUPAC Name: (2R)-2-amino-3-[[1-[2-[(2S)-1-[2-amino-4-[5-[5-amino-2-methoxy-4-[(2S)-4-methylidene-2-(1,3-oxazolidin-2-yl)pyrrolidine-1-carbonyl]phenoxy]pentoxy]-5-methoxybenzoyl]-4-methylidenepyrrolidin-2-yl]-1,3-oxazolidine-3-carbonyl]oxy-2-methylpropan-2-yl]disulfanyl]propanoic acid
• SMILES: C=C1C[C@@H](C2NCCO2)N(C(=O)c2cc(OC)c(OCCCCCOc3cc(N)c(C(=O)N4CC(=C)C[C@H]4C4OCCN4C(=O)OCC(C)(C)SSC[C@H](N)C(=O)O)cc3OC)cc2N)C1
• InChI: InChI=1S/C45H63N7O12S2/c1-26-16-33(39-49-10-14-62-39)51(22-26)40(53)28-18-35(58-5)37(20-30(28)46)60-12-8-7-9-13-61-38-21-31(47)29(19-36(38)59-6)41(54)52-23-27(2)17-34(52)42-50(11-15-63-42)44(57)64-25-45(3,4)66-65-24-32(48)43(55)56/h18-21,32-34,39,42,49H,1-2,7-17,22-25,46-48H2,3-6H3,(H,55,56)/t32-,33-,34-,39?,42?/m0/s1
• InChIKey: XQDOFPNJSOZQMN-FDEPUEKPSA-N
• XLogP: 4.35
• TPSA: 252.93 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 17
• Rotatable Bonds: 21
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	958.17
LogP ≤ 5	4.35
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-3-[[1-[2-[(2S)-1-[2-amino-4-[5-[5-amino-2-methoxy-4-[(2S)-4-methylidene-2-(1,3-oxazolidin-2-yl)pyrrolidine-1-carbonyl]phenoxy]pentoxy]-5-methoxybenzoyl]-4-methylidenepyrrolidin-2-yl]-1,3-oxazolidine-3-carbonyl]oxy-2-methylpropan-2-yl]disulfanyl]propanoic acid?

The IUPAC name of (2R)-2-amino-3-[[1-[2-[(2S)-1-[2-amino-4-[5-[5-amino-2-methoxy-4-[(2S)-4-methylidene-2-(1,3-oxazolidin-2-yl)pyrrolidine-1-carbonyl]phenoxy]pentoxy]-5-methoxybenzoyl]-4-methylidenepyrrolidin-2-yl]-1,3-oxazolidine-3-carbonyl]oxy-2-methylpropan-2-yl]disulfanyl]propanoic acid (CID 131977490) is (2R)-2-amino-3-[[1-[2-[(2S)-1-[2-amino-4-[5-[5-amino-2-methoxy-4-[(2S)-4-methylidene-2-(1,3-oxazolidin-2-yl)pyrrolidine-1-carbonyl]phenoxy]pentoxy]-5-methoxybenzoyl]-4-methylidenepyrrolidin-2-yl]-1,3-oxazolidine-3-carbonyl]oxy-2-methylpropan-2-yl]disulfanyl]propanoic acid.

What is the SMILES notation for (2R)-2-amino-3-[[1-[2-[(2S)-1-[2-amino-4-[5-[5-amino-2-methoxy-4-[(2S)-4-methylidene-2-(1,3-oxazolidin-2-yl)pyrrolidine-1-carbonyl]phenoxy]pentoxy]-5-methoxybenzoyl]-4-methylidenepyrrolidin-2-yl]-1,3-oxazolidine-3-carbonyl]oxy-2-methylpropan-2-yl]disulfanyl]propanoic acid?

The canonical SMILES for (2R)-2-amino-3-[[1-[2-[(2S)-1-[2-amino-4-[5-[5-amino-2-methoxy-4-[(2S)-4-methylidene-2-(1,3-oxazolidin-2-yl)pyrrolidine-1-carbonyl]phenoxy]pentoxy]-5-methoxybenzoyl]-4-methylidenepyrrolidin-2-yl]-1,3-oxazolidine-3-carbonyl]oxy-2-methylpropan-2-yl]disulfanyl]propanoic acid is C=C1C[C@@H](C2NCCO2)N(C(=O)c2cc(OC)c(OCCCCCOc3cc(N)c(C(=O)N4CC(=C)C[C@H]4C4OCCN4C(=O)OCC(C)(C)SSC[C@H](N)C(=O)O)cc3OC)cc2N)C1.

What is the InChIKey of (2R)-2-amino-3-[[1-[2-[(2S)-1-[2-amino-4-[5-[5-amino-2-methoxy-4-[(2S)-4-methylidene-2-(1,3-oxazolidin-2-yl)pyrrolidine-1-carbonyl]phenoxy]pentoxy]-5-methoxybenzoyl]-4-methylidenepyrrolidin-2-yl]-1,3-oxazolidine-3-carbonyl]oxy-2-methylpropan-2-yl]disulfanyl]propanoic acid?

The InChIKey is XQDOFPNJSOZQMN-FDEPUEKPSA-N. The full InChI is InChI=1S/C45H63N7O12S2/c1-26-16-33(39-49-10-14-62-39)51(22-26)40(53)28-18-35(58-5)37(20-30(28)46)60-12-8-7-9-13-61-38-21-31(47)29(19-36(38)59-6)41(54)52-23-27(2)17-34(52)42-50(11-15-63-42)44(57)64-25-45(3,4)66-65-24-32(48)43(55)56/h18-21,32-34,39,42,49H,1-2,7-17,22-25,46-48H2,3-6H3,(H,55,56)/t32-,33-,34-,39?,42?/m0/s1.

What are the key properties of (2R)-2-amino-3-[[1-[2-[(2S)-1-[2-amino-4-[5-[5-amino-2-methoxy-4-[(2S)-4-methylidene-2-(1,3-oxazolidin-2-yl)pyrrolidine-1-carbonyl]phenoxy]pentoxy]-5-methoxybenzoyl]-4-methylidenepyrrolidin-2-yl]-1,3-oxazolidine-3-carbonyl]oxy-2-methylpropan-2-yl]disulfanyl]propanoic acid?

(2R)-2-amino-3-[[1-[2-[(2S)-1-[2-amino-4-[5-[5-amino-2-methoxy-4-[(2S)-4-methylidene-2-(1,3-oxazolidin-2-yl)pyrrolidine-1-carbonyl]phenoxy]pentoxy]-5-methoxybenzoyl]-4-methylidenepyrrolidin-2-yl]-1,3-oxazolidine-3-carbonyl]oxy-2-methylpropan-2-yl]disulfanyl]propanoic acid has a molecular weight of 958.17 g/mol, XLogP of 4.35, 21 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-amino-3-[[1-[2-[(2S)-1-[2-amino-4-[5-[5-amino-2-methoxy-4-[(2S)-4-methylidene-2-(1,3-oxazolidin-2-yl)pyrrolidine-1-carbonyl]phenoxy]pentoxy]-5-methoxybenzoyl]-4-methylidenepyrrolidin-2-yl]-1,3-oxazolidine-3-carbonyl]oxy-2-methylpropan-2-yl]disulfanyl]propanoic acid is sourced from PubChem (CID 131977490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).