(2S)-2-[2-[(2S,3S)-7-carboxy-3-(2-carboxyethyl)-17-ethenyl-12-ethyl-2,8,13,18-tetramethyl-2,3,23,24-tetrahydroporphyrin-5-yl]ethoxyamino]butanedioic acid;methane

C39H47N5O9 — CID 159032672

About (2S)-2-[2-[(2S,3S)-7-carboxy-3-(2-carboxyethyl)-17-ethenyl-12-ethyl-2,8,13,18-tetramethyl-2,3,23,24-tetrahydroporphyrin-5-yl]ethoxyamino]butanedioic acid;methane

(2S)-2-[2-[(2S,3S)-7-carboxy-3-(2-carboxyethyl)-17-ethenyl-12-ethyl-2,8,13,18-tetramethyl-2,3,23,24-tetrahydroporphyrin-5-yl]ethoxyamino]butanedioic acid;methane (PubChem CID 159032672) has the molecular formula C39H47N5O9 and a molecular weight of 729.83 g/mol. Its IUPAC name is (2S)-2-[2-[(2S,3S)-7-carboxy-3-(2-carboxyethyl)-17-ethenyl-12-ethyl-2,8,13,18-tetramethyl-2,3,23,24-tetrahydroporphyrin-5-yl]ethoxyamino]butanedioic acid;methane.

Molecular Properties

• Compound Name: (2S)-2-[2-[(2S,3S)-7-carboxy-3-(2-carboxyethyl)-17-ethenyl-12-ethyl-2,8,13,18-tetramethyl-2,3,23,24-tetrahydroporphyrin-5-yl]ethoxyamino]butanedioic acid;methane
• PubChem CID: 159032672
• Molecular Formula: C39H47N5O9
• Molecular Weight: 729.83 g/mol
• Exact Mass: 729.34
• IUPAC Name: (2S)-2-[2-[(2S,3S)-7-carboxy-3-(2-carboxyethyl)-17-ethenyl-12-ethyl-2,8,13,18-tetramethyl-2,3,23,24-tetrahydroporphyrin-5-yl]ethoxyamino]butanedioic acid;methane
• SMILES: C.C=Cc1c(C)c2cc3nc(c(CCON[C@@H](CC(=O)O)C(=O)O)c4nc(cc5[nH]c(cc1[nH]2)c(C)c5CC)C(C)=C4C(=O)O)[C@@H](CCC(=O)O)[C@@H]3C
• InChI: InChI=1S/C38H43N5O9.CH4/c1-7-21-17(3)25-13-27-19(5)23(9-10-32(44)45)35(41-27)24(11-12-52-43-31(37(48)49)16-33(46)47)36-34(38(50)51)20(6)28(42-36)15-30-22(8-2)18(4)26(40-30)14-29(21)39-25;/h7,13-15,19,23,31,39-40,43H,1,8-12,16H2,2-6H3,(H,44,45)(H,46,47)(H,48,49)(H,50,51);1H4/b25-13-,26-14-,27-13-,28-15-,29-14-,30-15-,35-24-,36-24-;/t19-,23-,31-;/m0./s1
• InChIKey: GLTYSGVRVFXVBH-KTRUJZCTSA-N
• XLogP: 6.53
• TPSA: 227.82 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	729.83
LogP ≤ 5	6.53
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[2-[(2S,3S)-7-carboxy-3-(2-carboxyethyl)-17-ethenyl-12-ethyl-2,8,13,18-tetramethyl-2,3,23,24-tetrahydroporphyrin-5-yl]ethoxyamino]butanedioic acid;methane?

The IUPAC name of (2S)-2-[2-[(2S,3S)-7-carboxy-3-(2-carboxyethyl)-17-ethenyl-12-ethyl-2,8,13,18-tetramethyl-2,3,23,24-tetrahydroporphyrin-5-yl]ethoxyamino]butanedioic acid;methane (CID 159032672) is (2S)-2-[2-[(2S,3S)-7-carboxy-3-(2-carboxyethyl)-17-ethenyl-12-ethyl-2,8,13,18-tetramethyl-2,3,23,24-tetrahydroporphyrin-5-yl]ethoxyamino]butanedioic acid;methane.

What is the SMILES notation for (2S)-2-[2-[(2S,3S)-7-carboxy-3-(2-carboxyethyl)-17-ethenyl-12-ethyl-2,8,13,18-tetramethyl-2,3,23,24-tetrahydroporphyrin-5-yl]ethoxyamino]butanedioic acid;methane?

The canonical SMILES for (2S)-2-[2-[(2S,3S)-7-carboxy-3-(2-carboxyethyl)-17-ethenyl-12-ethyl-2,8,13,18-tetramethyl-2,3,23,24-tetrahydroporphyrin-5-yl]ethoxyamino]butanedioic acid;methane is C.C=Cc1c(C)c2cc3nc(c(CCON[C@@H](CC(=O)O)C(=O)O)c4nc(cc5[nH]c(cc1[nH]2)c(C)c5CC)C(C)=C4C(=O)O)[C@@H](CCC(=O)O)[C@@H]3C.

What is the InChIKey of (2S)-2-[2-[(2S,3S)-7-carboxy-3-(2-carboxyethyl)-17-ethenyl-12-ethyl-2,8,13,18-tetramethyl-2,3,23,24-tetrahydroporphyrin-5-yl]ethoxyamino]butanedioic acid;methane?

The InChIKey is GLTYSGVRVFXVBH-KTRUJZCTSA-N. The full InChI is InChI=1S/C38H43N5O9.CH4/c1-7-21-17(3)25-13-27-19(5)23(9-10-32(44)45)35(41-27)24(11-12-52-43-31(37(48)49)16-33(46)47)36-34(38(50)51)20(6)28(42-36)15-30-22(8-2)18(4)26(40-30)14-29(21)39-25;/h7,13-15,19,23,31,39-40,43H,1,8-12,16H2,2-6H3,(H,44,45)(H,46,47)(H,48,49)(H,50,51);1H4/b25-13-,26-14-,27-13-,28-15-,29-14-,30-15-,35-24-,36-24-;/t19-,23-,31-;/m0./s1.

What are the key properties of (2S)-2-[2-[(2S,3S)-7-carboxy-3-(2-carboxyethyl)-17-ethenyl-12-ethyl-2,8,13,18-tetramethyl-2,3,23,24-tetrahydroporphyrin-5-yl]ethoxyamino]butanedioic acid;methane?

(2S)-2-[2-[(2S,3S)-7-carboxy-3-(2-carboxyethyl)-17-ethenyl-12-ethyl-2,8,13,18-tetramethyl-2,3,23,24-tetrahydroporphyrin-5-yl]ethoxyamino]butanedioic acid;methane has a molecular weight of 729.83 g/mol, XLogP of 6.53, 14 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[2-[(2S,3S)-7-carboxy-3-(2-carboxyethyl)-17-ethenyl-12-ethyl-2,8,13,18-tetramethyl-2,3,23,24-tetrahydroporphyrin-5-yl]ethoxyamino]butanedioic acid;methane is sourced from PubChem (CID 159032672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).