methyl 2-[(2S,13R)-17-acetyl-7-carbamoyl-3-[3-[2-(diethylamino)ethylamino]-3-oxopropyl]-12-ethyl-2,8,13,18-tetramethyl-2,3,12,13,22,24-hexahydroporphyrin-5-yl]acetate

C41H55N7O5 — CID 143152250

IUPACmethyl 2-[(2S,13R)-17-acetyl-7-carbamoyl-3-[3-[2-(diethylamino)ethylamino]-3-oxopropyl]-12-ethyl-2,8,13,18-tetramethyl-2,3,12,13,22,24-hexahydroporphyrin-5-yl]acetate
SMILESCCC1c2cc3[nH]c(c(CC(=O)OC)c4nc(cc5[nH]c(cc(n2)[C@@H]1C)c(C(C)=O)c5C)[C@@H](C)C4CCC(=O)NCCN(CC)CC)c(C(N)=O)c3C
InChIInChI=1S/C41H55N7O5/c1-10-26-21(4)29-20-34-37(25(8)49)23(6)31(45-34)18-30-22(5)27(13-14-35(50)43-15-16-48(11-2)12-3)39(46-30)28(17-36(51)53-9)40-38(41(42)52)24(7)32(47-40)19-33(26)44-29/h18-22,26-27,45,47H,10-17H2,1-9H3,(H2,42,52)(H,43,50)/b29-20-,30-18-,31-18-,32-19-,33-19-,34-20-,39-28-,40-28-/t21-,22+,26?,27?/m1/s1
InChIKeyCVPWMJYIGQBDAR-YPOFMUDHSA-N
MW725.93 g/mol
LogP6.37
Rot. Bonds13

About methyl 2-[(2S,13R)-17-acetyl-7-carbamoyl-3-[3-[2-(diethylamino)ethylamino]-3-oxopropyl]-12-ethyl-2,8,13,18-tetramethyl-2,3,12,13,22,24-hexahydroporphyrin-5-yl]acetate

methyl 2-[(2S,13R)-17-acetyl-7-carbamoyl-3-[3-[2-(diethylamino)ethylamino]-3-oxopropyl]-12-ethyl-2,8,13,18-tetramethyl-2,3,12,13,22,24-hexahydroporphyrin-5-yl]acetate (PubChem CID 143152250) has the molecular formula C41H55N7O5 and a molecular weight of 725.93 g/mol. Its IUPAC name is methyl 2-[(2S,13R)-17-acetyl-7-carbamoyl-3-[3-[2-(diethylamino)ethylamino]-3-oxopropyl]-12-ethyl-2,8,13,18-tetramethyl-2,3,12,13,22,24-hexahydroporphyrin-5-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(2S,13R)-17-acetyl-7-carbamoyl-3-[3-[2-(diethylamino)ethylamino]-3-oxopropyl]-12-ethyl-2,8,13,18-tetramethyl-2,3,12,13,22,24-hexahydroporphyrin-5-yl]acetate
PubChem CID143152250
Molecular FormulaC41H55N7O5
Molecular Weight725.93 g/mol
Exact Mass725.43
IUPAC Namemethyl 2-[(2S,13R)-17-acetyl-7-carbamoyl-3-[3-[2-(diethylamino)ethylamino]-3-oxopropyl]-12-ethyl-2,8,13,18-tetramethyl-2,3,12,13,22,24-hexahydroporphyrin-5-yl]acetate
SMILESCCC1c2cc3[nH]c(c(CC(=O)OC)c4nc(cc5[nH]c(cc(n2)[C@@H]1C)c(C(C)=O)c5C)[C@@H](C)C4CCC(=O)NCCN(CC)CC)c(C(N)=O)c3C
InChIInChI=1S/C41H55N7O5/c1-10-26-21(4)29-20-34-37(25(8)49)23(6)31(45-34)18-30-22(5)27(13-14-35(50)43-15-16-48(11-2)12-3)39(46-30)28(17-36(51)53-9)40-38(41(42)52)24(7)32(47-40)19-33(26)44-29/h18-22,26-27,45,47H,10-17H2,1-9H3,(H2,42,52)(H,43,50)/b29-20-,30-18-,31-18-,32-19-,33-19-,34-20-,39-28-,40-28-/t21-,22+,26?,27?/m1/s1
InChIKeyCVPWMJYIGQBDAR-YPOFMUDHSA-N
XLogP6.37
TPSA176.16 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500725.93
LogP ≤ 56.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze methyl 2-[(2S,13R)-17-acetyl-7-carbamoyl-3-[3-[2-(diethylamino)ethylamino]-3-oxopropyl]-12-ethyl-2,8,13,18-tetramethyl-2,3,12,13,22,24-hexahydroporphyrin-5-yl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2S,13R)-17-acetyl-7-carbamoyl-3-[3-[2-(diethylamino)ethylamino]-3-oxopropyl]-12-ethyl-2,8,13,18-tetramethyl-2,3,12,13,22,24-hexahydroporphyrin-5-yl]acetate?
The IUPAC name of methyl 2-[(2S,13R)-17-acetyl-7-carbamoyl-3-[3-[2-(diethylamino)ethylamino]-3-oxopropyl]-12-ethyl-2,8,13,18-tetramethyl-2,3,12,13,22,24-hexahydroporphyrin-5-yl]acetate (CID 143152250) is methyl 2-[(2S,13R)-17-acetyl-7-carbamoyl-3-[3-[2-(diethylamino)ethylamino]-3-oxopropyl]-12-ethyl-2,8,13,18-tetramethyl-2,3,12,13,22,24-hexahydroporphyrin-5-yl]acetate.
What is the SMILES notation for methyl 2-[(2S,13R)-17-acetyl-7-carbamoyl-3-[3-[2-(diethylamino)ethylamino]-3-oxopropyl]-12-ethyl-2,8,13,18-tetramethyl-2,3,12,13,22,24-hexahydroporphyrin-5-yl]acetate?
The canonical SMILES for methyl 2-[(2S,13R)-17-acetyl-7-carbamoyl-3-[3-[2-(diethylamino)ethylamino]-3-oxopropyl]-12-ethyl-2,8,13,18-tetramethyl-2,3,12,13,22,24-hexahydroporphyrin-5-yl]acetate is CCC1c2cc3[nH]c(c(CC(=O)OC)c4nc(cc5[nH]c(cc(n2)[C@@H]1C)c(C(C)=O)c5C)[C@@H](C)C4CCC(=O)NCCN(CC)CC)c(C(N)=O)c3C.
What is the InChIKey of methyl 2-[(2S,13R)-17-acetyl-7-carbamoyl-3-[3-[2-(diethylamino)ethylamino]-3-oxopropyl]-12-ethyl-2,8,13,18-tetramethyl-2,3,12,13,22,24-hexahydroporphyrin-5-yl]acetate?
The InChIKey is CVPWMJYIGQBDAR-YPOFMUDHSA-N. The full InChI is InChI=1S/C41H55N7O5/c1-10-26-21(4)29-20-34-37(25(8)49)23(6)31(45-34)18-30-22(5)27(13-14-35(50)43-15-16-48(11-2)12-3)39(46-30)28(17-36(51)53-9)40-38(41(42)52)24(7)32(47-40)19-33(26)44-29/h18-22,26-27,45,47H,10-17H2,1-9H3,(H2,42,52)(H,43,50)/b29-20-,30-18-,31-18-,32-19-,33-19-,34-20-,39-28-,40-28-/t21-,22+,26?,27?/m1/s1.
What are the key properties of methyl 2-[(2S,13R)-17-acetyl-7-carbamoyl-3-[3-[2-(diethylamino)ethylamino]-3-oxopropyl]-12-ethyl-2,8,13,18-tetramethyl-2,3,12,13,22,24-hexahydroporphyrin-5-yl]acetate?
methyl 2-[(2S,13R)-17-acetyl-7-carbamoyl-3-[3-[2-(diethylamino)ethylamino]-3-oxopropyl]-12-ethyl-2,8,13,18-tetramethyl-2,3,12,13,22,24-hexahydroporphyrin-5-yl]acetate has a molecular weight of 725.93 g/mol, XLogP of 6.37, 13 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2S,13R)-17-acetyl-7-carbamoyl-3-[3-[2-(diethylamino)ethylamino]-3-oxopropyl]-12-ethyl-2,8,13,18-tetramethyl-2,3,12,13,22,24-hexahydroporphyrin-5-yl]acetate is sourced from PubChem (CID 143152250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).