(2S)-2-[3-[[2-[(2S,3S)-7-[2-[[(2S)-2,6-diaminohexanoyl]amino]ethylcarbamoyl]-17-ethenyl-12-ethyl-3-(3-methoxy-3-oxopropyl)-2,8,13,18-tetramethyl-2,3,23,24-tetrahydroporphyrin-5-yl]acetyl]amino]propanoylamino]butanedioic acid

C50H66N10O10 — CID 132557852

About (2S)-2-[3-[[2-[(2S,3S)-7-[2-[[(2S)-2,6-diaminohexanoyl]amino]ethylcarbamoyl]-17-ethenyl-12-ethyl-3-(3-methoxy-3-oxopropyl)-2,8,13,18-tetramethyl-2,3,23,24-tetrahydroporphyrin-5-yl]acetyl]amino]propanoylamino]butanedioic acid

(2S)-2-[3-[[2-[(2S,3S)-7-[2-[[(2S)-2,6-diaminohexanoyl]amino]ethylcarbamoyl]-17-ethenyl-12-ethyl-3-(3-methoxy-3-oxopropyl)-2,8,13,18-tetramethyl-2,3,23,24-tetrahydroporphyrin-5-yl]acetyl]amino]propanoylamino]butanedioic acid (PubChem CID 132557852) has the molecular formula C50H66N10O10 and a molecular weight of 967.14 g/mol. Its IUPAC name is (2S)-2-[3-[[2-[(2S,3S)-7-[2-[[(2S)-2,6-diaminohexanoyl]amino]ethylcarbamoyl]-17-ethenyl-12-ethyl-3-(3-methoxy-3-oxopropyl)-2,8,13,18-tetramethyl-2,3,23,24-tetrahydroporphyrin-5-yl]acetyl]amino]propanoylamino]butanedioic acid.

Molecular Properties

• Compound Name: (2S)-2-[3-[[2-[(2S,3S)-7-[2-[[(2S)-2,6-diaminohexanoyl]amino]ethylcarbamoyl]-17-ethenyl-12-ethyl-3-(3-methoxy-3-oxopropyl)-2,8,13,18-tetramethyl-2,3,23,24-tetrahydroporphyrin-5-yl]acetyl]amino]propanoylamino]butanedioic acid
• PubChem CID: 132557852
• Molecular Formula: C50H66N10O10
• Molecular Weight: 967.14 g/mol
• Exact Mass: 966.50
• IUPAC Name: (2S)-2-[3-[[2-[(2S,3S)-7-[2-[[(2S)-2,6-diaminohexanoyl]amino]ethylcarbamoyl]-17-ethenyl-12-ethyl-3-(3-methoxy-3-oxopropyl)-2,8,13,18-tetramethyl-2,3,23,24-tetrahydroporphyrin-5-yl]acetyl]amino]propanoylamino]butanedioic acid
• SMILES: C=Cc1c(C)c2cc3nc(c(CC(=O)NCCC(=O)N[C@@H](CC(=O)O)C(=O)O)c4nc(cc5[nH]c(cc1[nH]2)c(C)c5CC)C(C)=C4C(=O)NCCNC(=O)[C@@H](N)CCCCN)[C@@H](CCC(=O)OC)[C@@H]3C
• InChI: InChI=1S/C50H66N10O10/c1-8-29-25(3)34-21-36-27(5)31(13-14-44(65)70-7)46(59-36)32(20-42(62)53-17-15-41(61)58-40(50(68)69)24-43(63)64)47-45(49(67)55-19-18-54-48(66)33(52)12-10-11-16-51)28(6)37(60-47)23-39-30(9-2)26(4)35(57-39)22-38(29)56-34/h8,21-23,27,31,33,40,56-57H,1,9-20,24,51-52H2,2-7H3,(H,53,62)(H,54,66)(H,55,67)(H,58,61)(H,63,64)(H,68,69)/b34-21-,35-22-,36-21-,37-23-,38-22-,39-23-,46-32-,47-32-/t27-,31-,33-,40-/m0/s1
• InChIKey: TWJJDSWVGPWGGY-XNUQNUTMSA-N
• XLogP: 3.69
• TPSA: 326.70 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 12
• Rotatable Bonds: 23
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	967.14
LogP ≤ 5	3.69
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[3-[[2-[(2S,3S)-7-[2-[[(2S)-2,6-diaminohexanoyl]amino]ethylcarbamoyl]-17-ethenyl-12-ethyl-3-(3-methoxy-3-oxopropyl)-2,8,13,18-tetramethyl-2,3,23,24-tetrahydroporphyrin-5-yl]acetyl]amino]propanoylamino]butanedioic acid?

The IUPAC name of (2S)-2-[3-[[2-[(2S,3S)-7-[2-[[(2S)-2,6-diaminohexanoyl]amino]ethylcarbamoyl]-17-ethenyl-12-ethyl-3-(3-methoxy-3-oxopropyl)-2,8,13,18-tetramethyl-2,3,23,24-tetrahydroporphyrin-5-yl]acetyl]amino]propanoylamino]butanedioic acid (CID 132557852) is (2S)-2-[3-[[2-[(2S,3S)-7-[2-[[(2S)-2,6-diaminohexanoyl]amino]ethylcarbamoyl]-17-ethenyl-12-ethyl-3-(3-methoxy-3-oxopropyl)-2,8,13,18-tetramethyl-2,3,23,24-tetrahydroporphyrin-5-yl]acetyl]amino]propanoylamino]butanedioic acid.

What is the SMILES notation for (2S)-2-[3-[[2-[(2S,3S)-7-[2-[[(2S)-2,6-diaminohexanoyl]amino]ethylcarbamoyl]-17-ethenyl-12-ethyl-3-(3-methoxy-3-oxopropyl)-2,8,13,18-tetramethyl-2,3,23,24-tetrahydroporphyrin-5-yl]acetyl]amino]propanoylamino]butanedioic acid?

The canonical SMILES for (2S)-2-[3-[[2-[(2S,3S)-7-[2-[[(2S)-2,6-diaminohexanoyl]amino]ethylcarbamoyl]-17-ethenyl-12-ethyl-3-(3-methoxy-3-oxopropyl)-2,8,13,18-tetramethyl-2,3,23,24-tetrahydroporphyrin-5-yl]acetyl]amino]propanoylamino]butanedioic acid is C=Cc1c(C)c2cc3nc(c(CC(=O)NCCC(=O)N[C@@H](CC(=O)O)C(=O)O)c4nc(cc5[nH]c(cc1[nH]2)c(C)c5CC)C(C)=C4C(=O)NCCNC(=O)[C@@H](N)CCCCN)[C@@H](CCC(=O)OC)[C@@H]3C.

What is the InChIKey of (2S)-2-[3-[[2-[(2S,3S)-7-[2-[[(2S)-2,6-diaminohexanoyl]amino]ethylcarbamoyl]-17-ethenyl-12-ethyl-3-(3-methoxy-3-oxopropyl)-2,8,13,18-tetramethyl-2,3,23,24-tetrahydroporphyrin-5-yl]acetyl]amino]propanoylamino]butanedioic acid?

The InChIKey is TWJJDSWVGPWGGY-XNUQNUTMSA-N. The full InChI is InChI=1S/C50H66N10O10/c1-8-29-25(3)34-21-36-27(5)31(13-14-44(65)70-7)46(59-36)32(20-42(62)53-17-15-41(61)58-40(50(68)69)24-43(63)64)47-45(49(67)55-19-18-54-48(66)33(52)12-10-11-16-51)28(6)37(60-47)23-39-30(9-2)26(4)35(57-39)22-38(29)56-34/h8,21-23,27,31,33,40,56-57H,1,9-20,24,51-52H2,2-7H3,(H,53,62)(H,54,66)(H,55,67)(H,58,61)(H,63,64)(H,68,69)/b34-21-,35-22-,36-21-,37-23-,38-22-,39-23-,46-32-,47-32-/t27-,31-,33-,40-/m0/s1.

What are the key properties of (2S)-2-[3-[[2-[(2S,3S)-7-[2-[[(2S)-2,6-diaminohexanoyl]amino]ethylcarbamoyl]-17-ethenyl-12-ethyl-3-(3-methoxy-3-oxopropyl)-2,8,13,18-tetramethyl-2,3,23,24-tetrahydroporphyrin-5-yl]acetyl]amino]propanoylamino]butanedioic acid?

(2S)-2-[3-[[2-[(2S,3S)-7-[2-[[(2S)-2,6-diaminohexanoyl]amino]ethylcarbamoyl]-17-ethenyl-12-ethyl-3-(3-methoxy-3-oxopropyl)-2,8,13,18-tetramethyl-2,3,23,24-tetrahydroporphyrin-5-yl]acetyl]amino]propanoylamino]butanedioic acid has a molecular weight of 967.14 g/mol, XLogP of 3.69, 23 rotatable bonds, 10 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[3-[[2-[(2S,3S)-7-[2-[[(2S)-2,6-diaminohexanoyl]amino]ethylcarbamoyl]-17-ethenyl-12-ethyl-3-(3-methoxy-3-oxopropyl)-2,8,13,18-tetramethyl-2,3,23,24-tetrahydroporphyrin-5-yl]acetyl]amino]propanoylamino]butanedioic acid is sourced from PubChem (CID 132557852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).