(2S)-2-amino-N-[(2S)-1-(2,3,12,13,22,24-hexahydroporphyrin-5-yl)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-3-(4-hydroxyphenyl)propanamide

C38H36N6O4 — CID 56623649

IUPAC(2S)-2-amino-N-[(2S)-1-(2,3,12,13,22,24-hexahydroporphyrin-5-yl)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-3-(4-hydroxyphenyl)propanamide
SMILESN[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)c1c2nc(cc3ccc(cc4nc(cc5ccc1[nH]5)CC4)[nH]3)CC2
InChIInChI=1S/C38H36N6O4/c39-32(17-22-1-11-30(45)12-2-22)38(48)44-35(18-23-3-13-31(46)14-4-23)37(47)36-33-15-9-28(42-33)20-26-7-5-24(40-26)19-25-6-8-27(41-25)21-29-10-16-34(36)43-29/h1-5,7,10-14,16,19-21,32,35,40,43,45-46H,6,8-9,15,17-18,39H2,(H,44,48)/b24-19-,25-19-,26-20-,27-21-,28-20-,29-21-,36-33+,36-34+/t32-,35-/m0/s1
InChIKeyVYMHLOQSFUDSPF-UCIRYPEESA-N
MW640.74 g/mol
LogP4.78
Rot. Bonds8

About (2S)-2-amino-N-[(2S)-1-(2,3,12,13,22,24-hexahydroporphyrin-5-yl)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-3-(4-hydroxyphenyl)propanamide

(2S)-2-amino-N-[(2S)-1-(2,3,12,13,22,24-hexahydroporphyrin-5-yl)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-3-(4-hydroxyphenyl)propanamide (PubChem CID 56623649) has the molecular formula C38H36N6O4 and a molecular weight of 640.74 g/mol. Its IUPAC name is (2S)-2-amino-N-[(2S)-1-(2,3,12,13,22,24-hexahydroporphyrin-5-yl)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-3-(4-hydroxyphenyl)propanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-[(2S)-1-(2,3,12,13,22,24-hexahydroporphyrin-5-yl)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-3-(4-hydroxyphenyl)propanamide
PubChem CID56623649
Molecular FormulaC38H36N6O4
Molecular Weight640.74 g/mol
Exact Mass640.28
IUPAC Name(2S)-2-amino-N-[(2S)-1-(2,3,12,13,22,24-hexahydroporphyrin-5-yl)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-3-(4-hydroxyphenyl)propanamide
SMILESN[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)c1c2nc(cc3ccc(cc4nc(cc5ccc1[nH]5)CC4)[nH]3)CC2
InChIInChI=1S/C38H36N6O4/c39-32(17-22-1-11-30(45)12-2-22)38(48)44-35(18-23-3-13-31(46)14-4-23)37(47)36-33-15-9-28(42-33)20-26-7-5-24(40-26)19-25-6-8-27(41-25)21-29-10-16-34(36)43-29/h1-5,7,10-14,16,19-21,32,35,40,43,45-46H,6,8-9,15,17-18,39H2,(H,44,48)/b24-19-,25-19-,26-20-,27-21-,28-20-,29-21-,36-33+,36-34+/t32-,35-/m0/s1
InChIKeyVYMHLOQSFUDSPF-UCIRYPEESA-N
XLogP4.78
TPSA170.01 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.74
LogP ≤ 54.78
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Analyze (2S)-2-amino-N-[(2S)-1-(2,3,12,13,22,24-hexahydroporphyrin-5-yl)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-3-(4-hydroxyphenyl)propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[(2S)-1-(2,3,12,13,22,24-hexahydroporphyrin-5-yl)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-3-(4-hydroxyphenyl)propanamide?
The IUPAC name of (2S)-2-amino-N-[(2S)-1-(2,3,12,13,22,24-hexahydroporphyrin-5-yl)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-3-(4-hydroxyphenyl)propanamide (CID 56623649) is (2S)-2-amino-N-[(2S)-1-(2,3,12,13,22,24-hexahydroporphyrin-5-yl)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-3-(4-hydroxyphenyl)propanamide.
What is the SMILES notation for (2S)-2-amino-N-[(2S)-1-(2,3,12,13,22,24-hexahydroporphyrin-5-yl)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-3-(4-hydroxyphenyl)propanamide?
The canonical SMILES for (2S)-2-amino-N-[(2S)-1-(2,3,12,13,22,24-hexahydroporphyrin-5-yl)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-3-(4-hydroxyphenyl)propanamide is N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)c1c2nc(cc3ccc(cc4nc(cc5ccc1[nH]5)CC4)[nH]3)CC2.
What is the InChIKey of (2S)-2-amino-N-[(2S)-1-(2,3,12,13,22,24-hexahydroporphyrin-5-yl)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-3-(4-hydroxyphenyl)propanamide?
The InChIKey is VYMHLOQSFUDSPF-UCIRYPEESA-N. The full InChI is InChI=1S/C38H36N6O4/c39-32(17-22-1-11-30(45)12-2-22)38(48)44-35(18-23-3-13-31(46)14-4-23)37(47)36-33-15-9-28(42-33)20-26-7-5-24(40-26)19-25-6-8-27(41-25)21-29-10-16-34(36)43-29/h1-5,7,10-14,16,19-21,32,35,40,43,45-46H,6,8-9,15,17-18,39H2,(H,44,48)/b24-19-,25-19-,26-20-,27-21-,28-20-,29-21-,36-33+,36-34+/t32-,35-/m0/s1.
What are the key properties of (2S)-2-amino-N-[(2S)-1-(2,3,12,13,22,24-hexahydroporphyrin-5-yl)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-3-(4-hydroxyphenyl)propanamide?
(2S)-2-amino-N-[(2S)-1-(2,3,12,13,22,24-hexahydroporphyrin-5-yl)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-3-(4-hydroxyphenyl)propanamide has a molecular weight of 640.74 g/mol, XLogP of 4.78, 8 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[(2S)-1-(2,3,12,13,22,24-hexahydroporphyrin-5-yl)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-3-(4-hydroxyphenyl)propanamide is sourced from PubChem (CID 56623649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).