ditert-butyl (2S)-2-[[(17S,18S)-12-ethenyl-7-ethyl-20-(2-methoxy-2-oxoethyl)-18-(3-methoxy-3-oxopropyl)-3,8,13,17-tetramethyl-17,18,22,23-tetrahydroporphyrin-2-carbonyl]amino]butanedioate

C48H61N5O9 — CID 56647461

About ditert-butyl (2S)-2-[[(17S,18S)-12-ethenyl-7-ethyl-20-(2-methoxy-2-oxoethyl)-18-(3-methoxy-3-oxopropyl)-3,8,13,17-tetramethyl-17,18,22,23-tetrahydroporphyrin-2-carbonyl]amino]butanedioate

ditert-butyl (2S)-2-[[(17S,18S)-12-ethenyl-7-ethyl-20-(2-methoxy-2-oxoethyl)-18-(3-methoxy-3-oxopropyl)-3,8,13,17-tetramethyl-17,18,22,23-tetrahydroporphyrin-2-carbonyl]amino]butanedioate (PubChem CID 56647461) has the molecular formula C48H61N5O9 and a molecular weight of 852.04 g/mol. Its IUPAC name is ditert-butyl (2S)-2-[[(17S,18S)-12-ethenyl-7-ethyl-20-(2-methoxy-2-oxoethyl)-18-(3-methoxy-3-oxopropyl)-3,8,13,17-tetramethyl-17,18,22,23-tetrahydroporphyrin-2-carbonyl]amino]butanedioate.

Molecular Properties

• Compound Name: ditert-butyl (2S)-2-[[(17S,18S)-12-ethenyl-7-ethyl-20-(2-methoxy-2-oxoethyl)-18-(3-methoxy-3-oxopropyl)-3,8,13,17-tetramethyl-17,18,22,23-tetrahydroporphyrin-2-carbonyl]amino]butanedioate
• PubChem CID: 56647461
• Molecular Formula: C48H61N5O9
• Molecular Weight: 852.04 g/mol
• Exact Mass: 851.45
• IUPAC Name: ditert-butyl (2S)-2-[[(17S,18S)-12-ethenyl-7-ethyl-20-(2-methoxy-2-oxoethyl)-18-(3-methoxy-3-oxopropyl)-3,8,13,17-tetramethyl-17,18,22,23-tetrahydroporphyrin-2-carbonyl]amino]butanedioate
• SMILES: C=Cc1c(C)c2cc3nc(c(CC(=O)OC)c4nc(cc5[nH]c(cc1[nH]2)c(C)c5CC)C(C)=C4C(=O)N[C@@H](CC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)[C@@H](CCC(=O)OC)[C@@H]3C
• InChI: InChI=1S/C48H61N5O9/c1-15-28-24(3)32-20-34-26(5)30(17-18-39(54)59-13)43(51-34)31(19-40(55)60-14)44-42(45(57)53-38(46(58)62-48(10,11)12)23-41(56)61-47(7,8)9)27(6)35(52-44)22-37-29(16-2)25(4)33(50-37)21-36(28)49-32/h15,20-22,26,30,38,49-50H,1,16-19,23H2,2-14H3,(H,53,57)/b32-20-,33-21-,34-20-,35-22-,36-21-,37-22-,43-31-,44-31-/t26-,30-,38-/m0/s1
• InChIKey: LCEGQZQSAWYFGL-JCKZXGCKSA-N
• XLogP: 8.18
• TPSA: 191.66 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	852.04
LogP ≤ 5	8.18
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ditert-butyl (2S)-2-[[(17S,18S)-12-ethenyl-7-ethyl-20-(2-methoxy-2-oxoethyl)-18-(3-methoxy-3-oxopropyl)-3,8,13,17-tetramethyl-17,18,22,23-tetrahydroporphyrin-2-carbonyl]amino]butanedioate?

The IUPAC name of ditert-butyl (2S)-2-[[(17S,18S)-12-ethenyl-7-ethyl-20-(2-methoxy-2-oxoethyl)-18-(3-methoxy-3-oxopropyl)-3,8,13,17-tetramethyl-17,18,22,23-tetrahydroporphyrin-2-carbonyl]amino]butanedioate (CID 56647461) is ditert-butyl (2S)-2-[[(17S,18S)-12-ethenyl-7-ethyl-20-(2-methoxy-2-oxoethyl)-18-(3-methoxy-3-oxopropyl)-3,8,13,17-tetramethyl-17,18,22,23-tetrahydroporphyrin-2-carbonyl]amino]butanedioate.

What is the SMILES notation for ditert-butyl (2S)-2-[[(17S,18S)-12-ethenyl-7-ethyl-20-(2-methoxy-2-oxoethyl)-18-(3-methoxy-3-oxopropyl)-3,8,13,17-tetramethyl-17,18,22,23-tetrahydroporphyrin-2-carbonyl]amino]butanedioate?

The canonical SMILES for ditert-butyl (2S)-2-[[(17S,18S)-12-ethenyl-7-ethyl-20-(2-methoxy-2-oxoethyl)-18-(3-methoxy-3-oxopropyl)-3,8,13,17-tetramethyl-17,18,22,23-tetrahydroporphyrin-2-carbonyl]amino]butanedioate is C=Cc1c(C)c2cc3nc(c(CC(=O)OC)c4nc(cc5[nH]c(cc1[nH]2)c(C)c5CC)C(C)=C4C(=O)N[C@@H](CC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)[C@@H](CCC(=O)OC)[C@@H]3C.

What is the InChIKey of ditert-butyl (2S)-2-[[(17S,18S)-12-ethenyl-7-ethyl-20-(2-methoxy-2-oxoethyl)-18-(3-methoxy-3-oxopropyl)-3,8,13,17-tetramethyl-17,18,22,23-tetrahydroporphyrin-2-carbonyl]amino]butanedioate?

The InChIKey is LCEGQZQSAWYFGL-JCKZXGCKSA-N. The full InChI is InChI=1S/C48H61N5O9/c1-15-28-24(3)32-20-34-26(5)30(17-18-39(54)59-13)43(51-34)31(19-40(55)60-14)44-42(45(57)53-38(46(58)62-48(10,11)12)23-41(56)61-47(7,8)9)27(6)35(52-44)22-37-29(16-2)25(4)33(50-37)21-36(28)49-32/h15,20-22,26,30,38,49-50H,1,16-19,23H2,2-14H3,(H,53,57)/b32-20-,33-21-,34-20-,35-22-,36-21-,37-22-,43-31-,44-31-/t26-,30-,38-/m0/s1.

What are the key properties of ditert-butyl (2S)-2-[[(17S,18S)-12-ethenyl-7-ethyl-20-(2-methoxy-2-oxoethyl)-18-(3-methoxy-3-oxopropyl)-3,8,13,17-tetramethyl-17,18,22,23-tetrahydroporphyrin-2-carbonyl]amino]butanedioate?

ditert-butyl (2S)-2-[[(17S,18S)-12-ethenyl-7-ethyl-20-(2-methoxy-2-oxoethyl)-18-(3-methoxy-3-oxopropyl)-3,8,13,17-tetramethyl-17,18,22,23-tetrahydroporphyrin-2-carbonyl]amino]butanedioate has a molecular weight of 852.04 g/mol, XLogP of 8.18, 12 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for ditert-butyl (2S)-2-[[(17S,18S)-12-ethenyl-7-ethyl-20-(2-methoxy-2-oxoethyl)-18-(3-methoxy-3-oxopropyl)-3,8,13,17-tetramethyl-17,18,22,23-tetrahydroporphyrin-2-carbonyl]amino]butanedioate is sourced from PubChem (CID 56647461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).