Angiox

C₉₈H₁₃₈N₂₄O₃₃ — CID 101041682

About Angiox

Angiox (PubChem CID 101041682) has the molecular formula C₉₈H₁₃₈N₂₄O₃₃ and a molecular weight of 2180.32 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[[(2S)-1-[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[2-[[2-[[2-[[2-[[[(2S)-1-[(2S)-2-[[[(2S)-1-[(2R)-2-amino-3-phenylpropanoyl]pyrrolidin-2-yl]-hydroxymethylidene]amino]-5-carbamimidamidopentanoyl]pyrrolidin-2-yl]-hydroxymethylidene]amino]-1-hydroxyethylidene]amino]-1-hydroxyethylidene]amino]-1-hydroxyethylidene]amino]-1-hydroxyethylidene]amino]-1,4-dihydroxy-4-iminobutylidene]amino]-1-hydroxyethylidene]amino]-3-carboxy-1-hydroxypropylidene]amino]-1-hydroxy-3-phenylpropylidene]amino]-4-carboxy-1-hydroxybutylidene]amino]-4-carboxy-1-hydroxybutylidene]amino]-3-methylpentanoyl]pyrrolidin-2-yl]-hydroxymethylidene]amino]-4-carboxy-1-hydroxybutylidene]amino]-4-carboxy-1-hydroxybutylidene]amino]-1-hydroxy-3-(4-hydroxyphenyl)propylidene]amino]-4-methylpentanoic acid.

Molecular Properties

• Compound Name: Angiox
• PubChem CID: 101041682
• Molecular Formula: C₉₈H₁₃₈N₂₄O₃₃
• Molecular Weight: 2180.32 g/mol
• Exact Mass: 2178.99
• IUPAC Name: (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[[(2S)-1-[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[2-[[2-[[2-[[2-[[[(2S)-1-[(2S)-2-[[[(2S)-1-[(2R)-2-amino-3-phenylpropanoyl]pyrrolidin-2-yl]-hydroxymethylidene]amino]-5-carbamimidamidopentanoyl]pyrrolidin-2-yl]-hydroxymethylidene]amino]-1-hydroxyethylidene]amino]-1-hydroxyethylidene]amino]-1-hydroxyethylidene]amino]-1-hydroxyethylidene]amino]-1,4-dihydroxy-4-iminobutylidene]amino]-1-hydroxyethylidene]amino]-3-carboxy-1-hydroxypropylidene]amino]-1-hydroxy-3-phenylpropylidene]amino]-4-carboxy-1-hydroxybutylidene]amino]-4-carboxy-1-hydroxybutylidene]amino]-3-methylpentanoyl]pyrrolidin-2-yl]-hydroxymethylidene]amino]-4-carboxy-1-hydroxybutylidene]amino]-4-carboxy-1-hydroxybutylidene]amino]-1-hydroxy-3-(4-hydroxyphenyl)propylidene]amino]-4-methylpentanoic acid
• SMILES: [H]/N=C(\O)C[C@H](/N=C(\O)C/N=C(\O)C/N=C(\O)C/N=C(\O)C/N=C(\O)[C@@H]1CCCN1C(=O)[C@H](CCCN/C(N)=N/[H])/N=C(\O)[C@@H]1CCCN1C(=O)[C@H](N)Cc1ccccc1)/C(O)=N/C/C(O)=N/[C@@H](CC(=O)O)/C(O)=N/[C@@H](Cc1ccccc1)/C(O)=N/[C@@H](CCC(=O)O)/C(O)=N/[C@@H](CCC(=O)O)/C(O)=N/[C@H](C(=O)N1CCC[C@H]1/C(O)=N/[C@@H](CCC(=O)O)/C(O)=N/[C@@H](CCC(=O)O)/C(O)=N/[C@@H](Cc1ccc(O)cc1)/C(O)=N/[C@@H](CC(C)C)C(=O)O)[C@@H](C)CC
• InChI: InChI=1S/C98H138N24O33/c1-5-52(4)82(96(153)122-39-15-23-70(122)92(149)114-60(30-34-79(134)135)85(142)111-59(29-33-78(132)133)86(143)116-64(43-55-24-26-56(123)27-25-55)89(146)118-67(97(154)155)40-51(2)3)119-87(144)61(31-35-80(136)137)112-84(141)58(28-32-77(130)131)113-88(145)63(42-54-18-10-7-11-19-54)117-90(147)66(45-81(138)139)110-76(129)50-107-83(140)65(44-71(100)124)109-75(128)49-106-73(126)47-104-72(125)46-105-74(127)48-108-91(148)68-21-13-38-121(68)95(152)62(20-12-36-103-98(101)102)115-93(150)69-22-14-37-120(69)94(151)57(99)41-53-16-8-6-9-17-53/h6-11,16-19,24-27,51-52,57-70,82,123H,5,12-15,20-23,28-50,99H2,1-4H3,(H2,100,124)(H,104,125)(H,105,127)(H,106,126)(H,107,140)(H,108,148)(H,109,128)(H,110,129)(H,111,142)(H,112,141)(H,113,145)(H,114,149)(H,115,150)(H,116,143)(H,117,147)(H,118,146)(H,119,144)(H,130,131)(H,132,133)(H,134,135)(H,136,137)(H,138,139)(H,154,155)(H4,101,102,103)/t52-,57+,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-,82-/m0/s1
• InChIKey: OIRCOABEOLEUMC-GEJPAHFPSA-N
• XLogP: 6.38
• TPSA: 958.40 Ų
• H-Bond Donors: 29
• H-Bond Acceptors: 29
• Rotatable Bonds: 66
• Heavy Atoms: 155
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2180.32
LogP ≤ 5	6.38
H-Bond Donors ≤ 5	29
H-Bond Acceptors ≤ 10	29

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of Angiox?

The IUPAC name of Angiox (CID 101041682) is (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[[(2S)-1-[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[2-[[2-[[2-[[2-[[[(2S)-1-[(2S)-2-[[[(2S)-1-[(2R)-2-amino-3-phenylpropanoyl]pyrrolidin-2-yl]-hydroxymethylidene]amino]-5-carbamimidamidopentanoyl]pyrrolidin-2-yl]-hydroxymethylidene]amino]-1-hydroxyethylidene]amino]-1-hydroxyethylidene]amino]-1-hydroxyethylidene]amino]-1-hydroxyethylidene]amino]-1,4-dihydroxy-4-iminobutylidene]amino]-1-hydroxyethylidene]amino]-3-carboxy-1-hydroxypropylidene]amino]-1-hydroxy-3-phenylpropylidene]amino]-4-carboxy-1-hydroxybutylidene]amino]-4-carboxy-1-hydroxybutylidene]amino]-3-methylpentanoyl]pyrrolidin-2-yl]-hydroxymethylidene]amino]-4-carboxy-1-hydroxybutylidene]amino]-4-carboxy-1-hydroxybutylidene]amino]-1-hydroxy-3-(4-hydroxyphenyl)propylidene]amino]-4-methylpentanoic acid.

What is the SMILES notation for Angiox?

The canonical SMILES for Angiox is [H]/N=C(\O)C[C@H](/N=C(\O)C/N=C(\O)C/N=C(\O)C/N=C(\O)C/N=C(\O)[C@@H]1CCCN1C(=O)[C@H](CCCN/C(N)=N/[H])/N=C(\O)[C@@H]1CCCN1C(=O)[C@H](N)Cc1ccccc1)/C(O)=N/C/C(O)=N/[C@@H](CC(=O)O)/C(O)=N/[C@@H](Cc1ccccc1)/C(O)=N/[C@@H](CCC(=O)O)/C(O)=N/[C@@H](CCC(=O)O)/C(O)=N/[C@H](C(=O)N1CCC[C@H]1/C(O)=N/[C@@H](CCC(=O)O)/C(O)=N/[C@@H](CCC(=O)O)/C(O)=N/[C@@H](Cc1ccc(O)cc1)/C(O)=N/[C@@H](CC(C)C)C(=O)O)[C@@H](C)CC.

What is the InChIKey of Angiox?

The InChIKey is OIRCOABEOLEUMC-GEJPAHFPSA-N. The full InChI is InChI=1S/C98H138N24O33/c1-5-52(4)82(96(153)122-39-15-23-70(122)92(149)114-60(30-34-79(134)135)85(142)111-59(29-33-78(132)133)86(143)116-64(43-55-24-26-56(123)27-25-55)89(146)118-67(97(154)155)40-51(2)3)119-87(144)61(31-35-80(136)137)112-84(141)58(28-32-77(130)131)113-88(145)63(42-54-18-10-7-11-19-54)117-90(147)66(45-81(138)139)110-76(129)50-107-83(140)65(44-71(100)124)109-75(128)49-106-73(126)47-104-72(125)46-105-74(127)48-108-91(148)68-21-13-38-121(68)95(152)62(20-12-36-103-98(101)102)115-93(150)69-22-14-37-120(69)94(151)57(99)41-53-16-8-6-9-17-53/h6-11,16-19,24-27,51-52,57-70,82,123H,5,12-15,20-23,28-50,99H2,1-4H3,(H2,100,124)(H,104,125)(H,105,127)(H,106,126)(H,107,140)(H,108,148)(H,109,128)(H,110,129)(H,111,142)(H,112,141)(H,113,145)(H,114,149)(H,115,150)(H,116,143)(H,117,147)(H,118,146)(H,119,144)(H,130,131)(H,132,133)(H,134,135)(H,136,137)(H,138,139)(H,154,155)(H4,101,102,103)/t52-,57+,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-,82-/m0/s1.

What are the key properties of Angiox?

Angiox has a molecular weight of 2180.32 g/mol, XLogP of 6.38, 66 rotatable bonds, 29 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for Angiox is sourced from PubChem (CID 101041682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 101041682 — identifiers, structure, computed properties (public domain)
• DrugCentral drug card 385 — approved-drug record (CC BY-SA 4.0)

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