2-[[18-[3-[4-[16-carbamoyl-7-[3-(diaminomethylideneamino)propyl]-13-(hydroxymethyl)-2,5,8,11,14,19-hexaoxo-20-phenyl-1,3,6,9,15,18-hexazacycloicos-4-yl]butylamino]-3-oxopropyl]-7-ethyl-12-(1-hydroxyethylidene)-20-(2-methoxy-2-oxoethyl)-3,8,13,17-tetramethyl-23H-porphyrin-2-carbonyl]amino]ethanesulfonic acid

C67H86N16O16S — CID 162165773

About 2-[[18-[3-[4-[16-carbamoyl-7-[3-(diaminomethylideneamino)propyl]-13-(hydroxymethyl)-2,5,8,11,14,19-hexaoxo-20-phenyl-1,3,6,9,15,18-hexazacycloicos-4-yl]butylamino]-3-oxopropyl]-7-ethyl-12-(1-hydroxyethylidene)-20-(2-methoxy-2-oxoethyl)-3,8,13,17-tetramethyl-23H-porphyrin-2-carbonyl]amino]ethanesulfonic acid

2-[[18-[3-[4-[16-carbamoyl-7-[3-(diaminomethylideneamino)propyl]-13-(hydroxymethyl)-2,5,8,11,14,19-hexaoxo-20-phenyl-1,3,6,9,15,18-hexazacycloicos-4-yl]butylamino]-3-oxopropyl]-7-ethyl-12-(1-hydroxyethylidene)-20-(2-methoxy-2-oxoethyl)-3,8,13,17-tetramethyl-23H-porphyrin-2-carbonyl]amino]ethanesulfonic acid (PubChem CID 162165773) has the molecular formula C67H86N16O16S and a molecular weight of 1403.59 g/mol. Its IUPAC name is 2-[[18-[3-[4-[16-carbamoyl-7-[3-(diaminomethylideneamino)propyl]-13-(hydroxymethyl)-2,5,8,11,14,19-hexaoxo-20-phenyl-1,3,6,9,15,18-hexazacycloicos-4-yl]butylamino]-3-oxopropyl]-7-ethyl-12-(1-hydroxyethylidene)-20-(2-methoxy-2-oxoethyl)-3,8,13,17-tetramethyl-23H-porphyrin-2-carbonyl]amino]ethanesulfonic acid.

Molecular Properties

• Compound Name: 2-[[18-[3-[4-[16-carbamoyl-7-[3-(diaminomethylideneamino)propyl]-13-(hydroxymethyl)-2,5,8,11,14,19-hexaoxo-20-phenyl-1,3,6,9,15,18-hexazacycloicos-4-yl]butylamino]-3-oxopropyl]-7-ethyl-12-(1-hydroxyethylidene)-20-(2-methoxy-2-oxoethyl)-3,8,13,17-tetramethyl-23H-porphyrin-2-carbonyl]amino]ethanesulfonic acid
• PubChem CID: 162165773
• Molecular Formula: C67H86N16O16S
• Molecular Weight: 1403.59 g/mol
• Exact Mass: 1402.61
• IUPAC Name: 2-[[18-[3-[4-[16-carbamoyl-7-[3-(diaminomethylideneamino)propyl]-13-(hydroxymethyl)-2,5,8,11,14,19-hexaoxo-20-phenyl-1,3,6,9,15,18-hexazacycloicos-4-yl]butylamino]-3-oxopropyl]-7-ethyl-12-(1-hydroxyethylidene)-20-(2-methoxy-2-oxoethyl)-3,8,13,17-tetramethyl-23H-porphyrin-2-carbonyl]amino]ethanesulfonic acid
• SMILES: CCC1=C(C)C2=N/C1=C\C1=N/C(=C(/CC(=O)OC)C3=N/C(=C\c4[nH]/c(c(=C(C)O)c4C)=C\2)C(C)=C3CCC(=O)NCCCCC2NC(=O)NC(c3ccccc3)C(=O)NCC(C(N)=O)NC(=O)C(CO)CC(=O)CNC(=O)C(CCCN=C(N)N)NC2=O)C(C(=O)NCCS(=O)(=O)O)=C1C
• InChI: InChI=1S/C67H86N16O16S/c1-8-41-33(2)46-29-51-55(37(6)85)35(4)48(77-51)27-47-34(3)42(58(78-47)43(26-54(88)99-7)59-56(64(93)72-23-24-100(96,97)98)36(5)49(79-59)28-50(41)76-46)19-20-53(87)71-21-13-12-17-45-63(92)80-44(18-14-22-73-66(69)70)62(91)74-30-40(86)25-39(32-84)61(90)81-52(60(68)89)31-75-65(94)57(83-67(95)82-45)38-15-10-9-11-16-38/h9-11,15-16,27-29,39,44-45,52,57,77,84-85H,8,12-14,17-26,30-32H2,1-7H3,(H2,68,89)(H,71,87)(H,72,93)(H,74,91)(H,75,94)(H,80,92)(H,81,90)(H4,69,70,73)(H2,82,83,95)(H,96,97,98)/b47-27-,50-28-,51-29-,55-37?,59-43-
• InChIKey: DQMHZTYJKNVXGJ-GBBKGJOASA-N
• XLogP: -0.63
• TPSA: 514.29 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 19
• Rotatable Bonds: 22
• Heavy Atoms: 100
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1403.59
LogP ≤ 5	-0.63
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	19

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'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[18-[3-[4-[16-carbamoyl-7-[3-(diaminomethylideneamino)propyl]-13-(hydroxymethyl)-2,5,8,11,14,19-hexaoxo-20-phenyl-1,3,6,9,15,18-hexazacycloicos-4-yl]butylamino]-3-oxopropyl]-7-ethyl-12-(1-hydroxyethylidene)-20-(2-methoxy-2-oxoethyl)-3,8,13,17-tetramethyl-23H-porphyrin-2-carbonyl]amino]ethanesulfonic acid?

The IUPAC name of 2-[[18-[3-[4-[16-carbamoyl-7-[3-(diaminomethylideneamino)propyl]-13-(hydroxymethyl)-2,5,8,11,14,19-hexaoxo-20-phenyl-1,3,6,9,15,18-hexazacycloicos-4-yl]butylamino]-3-oxopropyl]-7-ethyl-12-(1-hydroxyethylidene)-20-(2-methoxy-2-oxoethyl)-3,8,13,17-tetramethyl-23H-porphyrin-2-carbonyl]amino]ethanesulfonic acid (CID 162165773) is 2-[[18-[3-[4-[16-carbamoyl-7-[3-(diaminomethylideneamino)propyl]-13-(hydroxymethyl)-2,5,8,11,14,19-hexaoxo-20-phenyl-1,3,6,9,15,18-hexazacycloicos-4-yl]butylamino]-3-oxopropyl]-7-ethyl-12-(1-hydroxyethylidene)-20-(2-methoxy-2-oxoethyl)-3,8,13,17-tetramethyl-23H-porphyrin-2-carbonyl]amino]ethanesulfonic acid.

What is the SMILES notation for 2-[[18-[3-[4-[16-carbamoyl-7-[3-(diaminomethylideneamino)propyl]-13-(hydroxymethyl)-2,5,8,11,14,19-hexaoxo-20-phenyl-1,3,6,9,15,18-hexazacycloicos-4-yl]butylamino]-3-oxopropyl]-7-ethyl-12-(1-hydroxyethylidene)-20-(2-methoxy-2-oxoethyl)-3,8,13,17-tetramethyl-23H-porphyrin-2-carbonyl]amino]ethanesulfonic acid?

The canonical SMILES for 2-[[18-[3-[4-[16-carbamoyl-7-[3-(diaminomethylideneamino)propyl]-13-(hydroxymethyl)-2,5,8,11,14,19-hexaoxo-20-phenyl-1,3,6,9,15,18-hexazacycloicos-4-yl]butylamino]-3-oxopropyl]-7-ethyl-12-(1-hydroxyethylidene)-20-(2-methoxy-2-oxoethyl)-3,8,13,17-tetramethyl-23H-porphyrin-2-carbonyl]amino]ethanesulfonic acid is CCC1=C(C)C2=N/C1=C\C1=N/C(=C(/CC(=O)OC)C3=N/C(=C\c4[nH]/c(c(=C(C)O)c4C)=C\2)C(C)=C3CCC(=O)NCCCCC2NC(=O)NC(c3ccccc3)C(=O)NCC(C(N)=O)NC(=O)C(CO)CC(=O)CNC(=O)C(CCCN=C(N)N)NC2=O)C(C(=O)NCCS(=O)(=O)O)=C1C.

What is the InChIKey of 2-[[18-[3-[4-[16-carbamoyl-7-[3-(diaminomethylideneamino)propyl]-13-(hydroxymethyl)-2,5,8,11,14,19-hexaoxo-20-phenyl-1,3,6,9,15,18-hexazacycloicos-4-yl]butylamino]-3-oxopropyl]-7-ethyl-12-(1-hydroxyethylidene)-20-(2-methoxy-2-oxoethyl)-3,8,13,17-tetramethyl-23H-porphyrin-2-carbonyl]amino]ethanesulfonic acid?

The InChIKey is DQMHZTYJKNVXGJ-GBBKGJOASA-N. The full InChI is InChI=1S/C67H86N16O16S/c1-8-41-33(2)46-29-51-55(37(6)85)35(4)48(77-51)27-47-34(3)42(58(78-47)43(26-54(88)99-7)59-56(64(93)72-23-24-100(96,97)98)36(5)49(79-59)28-50(41)76-46)19-20-53(87)71-21-13-12-17-45-63(92)80-44(18-14-22-73-66(69)70)62(91)74-30-40(86)25-39(32-84)61(90)81-52(60(68)89)31-75-65(94)57(83-67(95)82-45)38-15-10-9-11-16-38/h9-11,15-16,27-29,39,44-45,52,57,77,84-85H,8,12-14,17-26,30-32H2,1-7H3,(H2,68,89)(H,71,87)(H,72,93)(H,74,91)(H,75,94)(H,80,92)(H,81,90)(H4,69,70,73)(H2,82,83,95)(H,96,97,98)/b47-27-,50-28-,51-29-,55-37?,59-43-.

What are the key properties of 2-[[18-[3-[4-[16-carbamoyl-7-[3-(diaminomethylideneamino)propyl]-13-(hydroxymethyl)-2,5,8,11,14,19-hexaoxo-20-phenyl-1,3,6,9,15,18-hexazacycloicos-4-yl]butylamino]-3-oxopropyl]-7-ethyl-12-(1-hydroxyethylidene)-20-(2-methoxy-2-oxoethyl)-3,8,13,17-tetramethyl-23H-porphyrin-2-carbonyl]amino]ethanesulfonic acid?

2-[[18-[3-[4-[16-carbamoyl-7-[3-(diaminomethylideneamino)propyl]-13-(hydroxymethyl)-2,5,8,11,14,19-hexaoxo-20-phenyl-1,3,6,9,15,18-hexazacycloicos-4-yl]butylamino]-3-oxopropyl]-7-ethyl-12-(1-hydroxyethylidene)-20-(2-methoxy-2-oxoethyl)-3,8,13,17-tetramethyl-23H-porphyrin-2-carbonyl]amino]ethanesulfonic acid has a molecular weight of 1403.59 g/mol, XLogP of -0.63, 22 rotatable bonds, 15 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[18-[3-[4-[16-carbamoyl-7-[3-(diaminomethylideneamino)propyl]-13-(hydroxymethyl)-2,5,8,11,14,19-hexaoxo-20-phenyl-1,3,6,9,15,18-hexazacycloicos-4-yl]butylamino]-3-oxopropyl]-7-ethyl-12-(1-hydroxyethylidene)-20-(2-methoxy-2-oxoethyl)-3,8,13,17-tetramethyl-23H-porphyrin-2-carbonyl]amino]ethanesulfonic acid is sourced from PubChem (CID 162165773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).