methyl (17S,18S)-18-[3-[[(2S)-6-amino-1-methoxy-1-oxohexan-2-yl]amino]-3-oxopropyl]-12-ethenyl-7-ethyl-20-(2-methoxy-2-oxoethyl)-3,8,13,17-tetramethyl-17,18,22,23-tetrahydroporphyrin-2-carboxylate

C43H54N6O7 — CID 56647285

IUPACmethyl (17S,18S)-18-[3-[[(2S)-6-amino-1-methoxy-1-oxohexan-2-yl]amino]-3-oxopropyl]-12-ethenyl-7-ethyl-20-(2-methoxy-2-oxoethyl)-3,8,13,17-tetramethyl-17,18,22,23-tetrahydroporphyrin-2-carboxylate
SMILESC=Cc1c(C)c2cc3nc(c(CC(=O)OC)c4nc(cc5[nH]c(cc1[nH]2)c(C)c5CC)C(C)=C4C(=O)OC)[C@@H](CCC(=O)N[C@@H](CCCCN)C(=O)OC)[C@@H]3C
InChIInChI=1S/C43H54N6O7/c1-10-26-22(3)31-19-33-24(5)28(15-16-37(50)47-30(42(52)55-8)14-12-13-17-44)40(48-33)29(18-38(51)54-7)41-39(43(53)56-9)25(6)34(49-41)21-36-27(11-2)23(4)32(46-36)20-35(26)45-31/h10,19-21,24,28,30,45-46H,1,11-18,44H2,2-9H3,(H,47,50)/b31-19-,32-20-,33-19-,34-21-,35-20-,36-21-,40-29-,41-29-/t24-,28-,30-/m0/s1
InChIKeyLIMQAOKXCUBTDX-HLNNRFNTSA-N
MW766.94 g/mol
LogP6.41
Rot. Bonds14

About methyl (17S,18S)-18-[3-[[(2S)-6-amino-1-methoxy-1-oxohexan-2-yl]amino]-3-oxopropyl]-12-ethenyl-7-ethyl-20-(2-methoxy-2-oxoethyl)-3,8,13,17-tetramethyl-17,18,22,23-tetrahydroporphyrin-2-carboxylate

methyl (17S,18S)-18-[3-[[(2S)-6-amino-1-methoxy-1-oxohexan-2-yl]amino]-3-oxopropyl]-12-ethenyl-7-ethyl-20-(2-methoxy-2-oxoethyl)-3,8,13,17-tetramethyl-17,18,22,23-tetrahydroporphyrin-2-carboxylate (PubChem CID 56647285) has the molecular formula C43H54N6O7 and a molecular weight of 766.94 g/mol. Its IUPAC name is methyl (17S,18S)-18-[3-[[(2S)-6-amino-1-methoxy-1-oxohexan-2-yl]amino]-3-oxopropyl]-12-ethenyl-7-ethyl-20-(2-methoxy-2-oxoethyl)-3,8,13,17-tetramethyl-17,18,22,23-tetrahydroporphyrin-2-carboxylate.

Molecular Properties

Compound Namemethyl (17S,18S)-18-[3-[[(2S)-6-amino-1-methoxy-1-oxohexan-2-yl]amino]-3-oxopropyl]-12-ethenyl-7-ethyl-20-(2-methoxy-2-oxoethyl)-3,8,13,17-tetramethyl-17,18,22,23-tetrahydroporphyrin-2-carboxylate
PubChem CID56647285
Molecular FormulaC43H54N6O7
Molecular Weight766.94 g/mol
Exact Mass766.41
IUPAC Namemethyl (17S,18S)-18-[3-[[(2S)-6-amino-1-methoxy-1-oxohexan-2-yl]amino]-3-oxopropyl]-12-ethenyl-7-ethyl-20-(2-methoxy-2-oxoethyl)-3,8,13,17-tetramethyl-17,18,22,23-tetrahydroporphyrin-2-carboxylate
SMILESC=Cc1c(C)c2cc3nc(c(CC(=O)OC)c4nc(cc5[nH]c(cc1[nH]2)c(C)c5CC)C(C)=C4C(=O)OC)[C@@H](CCC(=O)N[C@@H](CCCCN)C(=O)OC)[C@@H]3C
InChIInChI=1S/C43H54N6O7/c1-10-26-22(3)31-19-33-24(5)28(15-16-37(50)47-30(42(52)55-8)14-12-13-17-44)40(48-33)29(18-38(51)54-7)41-39(43(53)56-9)25(6)34(49-41)21-36-27(11-2)23(4)32(46-36)20-35(26)45-31/h10,19-21,24,28,30,45-46H,1,11-18,44H2,2-9H3,(H,47,50)/b31-19-,32-20-,33-19-,34-21-,35-20-,36-21-,40-29-,41-29-/t24-,28-,30-/m0/s1
InChIKeyLIMQAOKXCUBTDX-HLNNRFNTSA-N
XLogP6.41
TPSA191.38 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500766.94
LogP ≤ 56.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze methyl (17S,18S)-18-[3-[[(2S)-6-amino-1-methoxy-1-oxohexan-2-yl]amino]-3-oxopropyl]-12-ethenyl-7-ethyl-20-(2-methoxy-2-oxoethyl)-3,8,13,17-tetramethyl-17,18,22,23-tetrahydroporphyrin-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (17S,18S)-18-[3-[[(2S)-6-amino-1-methoxy-1-oxohexan-2-yl]amino]-3-oxopropyl]-12-ethenyl-7-ethyl-20-(2-methoxy-2-oxoethyl)-3,8,13,17-tetramethyl-17,18,22,23-tetrahydroporphyrin-2-carboxylate?
The IUPAC name of methyl (17S,18S)-18-[3-[[(2S)-6-amino-1-methoxy-1-oxohexan-2-yl]amino]-3-oxopropyl]-12-ethenyl-7-ethyl-20-(2-methoxy-2-oxoethyl)-3,8,13,17-tetramethyl-17,18,22,23-tetrahydroporphyrin-2-carboxylate (CID 56647285) is methyl (17S,18S)-18-[3-[[(2S)-6-amino-1-methoxy-1-oxohexan-2-yl]amino]-3-oxopropyl]-12-ethenyl-7-ethyl-20-(2-methoxy-2-oxoethyl)-3,8,13,17-tetramethyl-17,18,22,23-tetrahydroporphyrin-2-carboxylate.
What is the SMILES notation for methyl (17S,18S)-18-[3-[[(2S)-6-amino-1-methoxy-1-oxohexan-2-yl]amino]-3-oxopropyl]-12-ethenyl-7-ethyl-20-(2-methoxy-2-oxoethyl)-3,8,13,17-tetramethyl-17,18,22,23-tetrahydroporphyrin-2-carboxylate?
The canonical SMILES for methyl (17S,18S)-18-[3-[[(2S)-6-amino-1-methoxy-1-oxohexan-2-yl]amino]-3-oxopropyl]-12-ethenyl-7-ethyl-20-(2-methoxy-2-oxoethyl)-3,8,13,17-tetramethyl-17,18,22,23-tetrahydroporphyrin-2-carboxylate is C=Cc1c(C)c2cc3nc(c(CC(=O)OC)c4nc(cc5[nH]c(cc1[nH]2)c(C)c5CC)C(C)=C4C(=O)OC)[C@@H](CCC(=O)N[C@@H](CCCCN)C(=O)OC)[C@@H]3C.
What is the InChIKey of methyl (17S,18S)-18-[3-[[(2S)-6-amino-1-methoxy-1-oxohexan-2-yl]amino]-3-oxopropyl]-12-ethenyl-7-ethyl-20-(2-methoxy-2-oxoethyl)-3,8,13,17-tetramethyl-17,18,22,23-tetrahydroporphyrin-2-carboxylate?
The InChIKey is LIMQAOKXCUBTDX-HLNNRFNTSA-N. The full InChI is InChI=1S/C43H54N6O7/c1-10-26-22(3)31-19-33-24(5)28(15-16-37(50)47-30(42(52)55-8)14-12-13-17-44)40(48-33)29(18-38(51)54-7)41-39(43(53)56-9)25(6)34(49-41)21-36-27(11-2)23(4)32(46-36)20-35(26)45-31/h10,19-21,24,28,30,45-46H,1,11-18,44H2,2-9H3,(H,47,50)/b31-19-,32-20-,33-19-,34-21-,35-20-,36-21-,40-29-,41-29-/t24-,28-,30-/m0/s1.
What are the key properties of methyl (17S,18S)-18-[3-[[(2S)-6-amino-1-methoxy-1-oxohexan-2-yl]amino]-3-oxopropyl]-12-ethenyl-7-ethyl-20-(2-methoxy-2-oxoethyl)-3,8,13,17-tetramethyl-17,18,22,23-tetrahydroporphyrin-2-carboxylate?
methyl (17S,18S)-18-[3-[[(2S)-6-amino-1-methoxy-1-oxohexan-2-yl]amino]-3-oxopropyl]-12-ethenyl-7-ethyl-20-(2-methoxy-2-oxoethyl)-3,8,13,17-tetramethyl-17,18,22,23-tetrahydroporphyrin-2-carboxylate has a molecular weight of 766.94 g/mol, XLogP of 6.41, 14 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (17S,18S)-18-[3-[[(2S)-6-amino-1-methoxy-1-oxohexan-2-yl]amino]-3-oxopropyl]-12-ethenyl-7-ethyl-20-(2-methoxy-2-oxoethyl)-3,8,13,17-tetramethyl-17,18,22,23-tetrahydroporphyrin-2-carboxylate is sourced from PubChem (CID 56647285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).