(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[3-[18-(2-carboxyethyl)-3,8,13,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoylamino]propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoic acid

C45H54N10O7 — CID 86297661

About (2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[3-[18-(2-carboxyethyl)-3,8,13,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoylamino]propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoic acid

(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[3-[18-(2-carboxyethyl)-3,8,13,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoylamino]propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoic acid (PubChem CID 86297661) has the molecular formula C45H54N10O7 and a molecular weight of 846.99 g/mol. Its IUPAC name is (2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[3-[18-(2-carboxyethyl)-3,8,13,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoylamino]propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoic acid.

Molecular Properties

• Compound Name: (2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[3-[18-(2-carboxyethyl)-3,8,13,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoylamino]propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoic acid
• PubChem CID: 86297661
• Molecular Formula: C45H54N10O7
• Molecular Weight: 846.99 g/mol
• Exact Mass: 846.42
• IUPAC Name: (2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[3-[18-(2-carboxyethyl)-3,8,13,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoylamino]propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoic acid
• SMILES: CC1=C(CCC(=O)O)c2cc3nc(cc4cc(C)c(cc5cc(C)c(cc1n2)[nH]5)[nH]4)C(C)=C3CCC(=O)N[C@@H](C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCCCN)C(=O)O
• InChI: InChI=1S/C45H54N10O7/c1-23-14-29-17-36-25(3)31(38(52-36)20-39-32(10-12-42(57)58)26(4)37(53-39)19-35-24(2)15-28(51-35)16-34(23)50-29)9-11-41(56)49-27(5)43(59)55-40(18-30-21-47-22-48-30)44(60)54-33(45(61)62)8-6-7-13-46/h14-17,19-22,27,33,40,50-51H,6-13,18,46H2,1-5H3,(H,47,48)(H,49,56)(H,54,60)(H,55,59)(H,57,58)(H,61,62)/b28-16-,29-17-,34-16-,35-19-,36-17-,37-19-,38-20-,39-20-/t27-,33-,40-/m0/s1
• InChIKey: DHHXUYMLMIJAAH-PYIKKKEUSA-N
• XLogP: 5.09
• TPSA: 273.96 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 9
• Rotatable Bonds: 18
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	846.99
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[3-[18-(2-carboxyethyl)-3,8,13,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoylamino]propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoic acid?

The IUPAC name of (2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[3-[18-(2-carboxyethyl)-3,8,13,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoylamino]propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoic acid (CID 86297661) is (2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[3-[18-(2-carboxyethyl)-3,8,13,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoylamino]propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoic acid.

What is the SMILES notation for (2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[3-[18-(2-carboxyethyl)-3,8,13,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoylamino]propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoic acid?

The canonical SMILES for (2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[3-[18-(2-carboxyethyl)-3,8,13,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoylamino]propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoic acid is CC1=C(CCC(=O)O)c2cc3nc(cc4cc(C)c(cc5cc(C)c(cc1n2)[nH]5)[nH]4)C(C)=C3CCC(=O)N[C@@H](C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCCCN)C(=O)O.

What is the InChIKey of (2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[3-[18-(2-carboxyethyl)-3,8,13,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoylamino]propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoic acid?

The InChIKey is DHHXUYMLMIJAAH-PYIKKKEUSA-N. The full InChI is InChI=1S/C45H54N10O7/c1-23-14-29-17-36-25(3)31(38(52-36)20-39-32(10-12-42(57)58)26(4)37(53-39)19-35-24(2)15-28(51-35)16-34(23)50-29)9-11-41(56)49-27(5)43(59)55-40(18-30-21-47-22-48-30)44(60)54-33(45(61)62)8-6-7-13-46/h14-17,19-22,27,33,40,50-51H,6-13,18,46H2,1-5H3,(H,47,48)(H,49,56)(H,54,60)(H,55,59)(H,57,58)(H,61,62)/b28-16-,29-17-,34-16-,35-19-,36-17-,37-19-,38-20-,39-20-/t27-,33-,40-/m0/s1.

What are the key properties of (2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[3-[18-(2-carboxyethyl)-3,8,13,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoylamino]propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoic acid?

(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[3-[18-(2-carboxyethyl)-3,8,13,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoylamino]propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoic acid has a molecular weight of 846.99 g/mol, XLogP of 5.09, 18 rotatable bonds, 9 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[3-[18-(2-carboxyethyl)-3,8,13,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoylamino]propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoic acid is sourced from PubChem (CID 86297661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).