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

C47H45N7O6 — CID 57057329

IUPAC(2S)-2-amino-N-[(2S)-1-[[(2S)-1-(2,3,12,13,22,24-hexahydroporphyrin-5-yl)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-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)N[C@@H](Cc1ccc(O)cc1)C(=O)c1c2nc(cc3ccc(cc4nc(cc5ccc1[nH]5)CC4)[nH]3)CC2
InChIInChI=1S/C47H45N7O6/c48-39(21-27-1-13-36(55)14-2-27)46(59)54-43(23-29-5-17-38(57)18-6-29)47(60)53-42(22-28-3-15-37(56)16-4-28)45(58)44-40-19-11-34(51-40)25-32-9-7-30(49-32)24-31-8-10-33(50-31)26-35-12-20-41(44)52-35/h1-7,9,12-18,20,24-26,39,42-43,49,52,55-57H,8,10-11,19,21-23,48H2,(H,53,60)(H,54,59)/b30-24-,31-24-,32-25-,33-26-,34-25-,35-26-,44-40+,44-41+/t39-,42-,43-/m0/s1
InChIKeyQMPKZSZJYAEZPT-FDJTYBJNSA-N
MW803.92 g/mol
LogP5.21
Rot. Bonds12

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

(2S)-2-amino-N-[(2S)-1-[[(2S)-1-(2,3,12,13,22,24-hexahydroporphyrin-5-yl)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-3-(4-hydroxyphenyl)propanamide (PubChem CID 57057329) has the molecular formula C47H45N7O6 and a molecular weight of 803.92 g/mol. Its IUPAC name is (2S)-2-amino-N-[(2S)-1-[[(2S)-1-(2,3,12,13,22,24-hexahydroporphyrin-5-yl)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-3-(4-hydroxyphenyl)propanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-[(2S)-1-[[(2S)-1-(2,3,12,13,22,24-hexahydroporphyrin-5-yl)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-3-(4-hydroxyphenyl)propanamide
PubChem CID57057329
Molecular FormulaC47H45N7O6
Molecular Weight803.92 g/mol
Exact Mass803.34
IUPAC Name(2S)-2-amino-N-[(2S)-1-[[(2S)-1-(2,3,12,13,22,24-hexahydroporphyrin-5-yl)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-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)N[C@@H](Cc1ccc(O)cc1)C(=O)c1c2nc(cc3ccc(cc4nc(cc5ccc1[nH]5)CC4)[nH]3)CC2
InChIInChI=1S/C47H45N7O6/c48-39(21-27-1-13-36(55)14-2-27)46(59)54-43(23-29-5-17-38(57)18-6-29)47(60)53-42(22-28-3-15-37(56)16-4-28)45(58)44-40-19-11-34(51-40)25-32-9-7-30(49-32)24-31-8-10-33(50-31)26-35-12-20-41(44)52-35/h1-7,9,12-18,20,24-26,39,42-43,49,52,55-57H,8,10-11,19,21-23,48H2,(H,53,60)(H,54,59)/b30-24-,31-24-,32-25-,33-26-,34-25-,35-26-,44-40+,44-41+/t39-,42-,43-/m0/s1
InChIKeyQMPKZSZJYAEZPT-FDJTYBJNSA-N
XLogP5.21
TPSA219.34 Ų
H-Bond Donors8
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500803.92
LogP ≤ 55.21
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 109

Analyze (2S)-2-amino-N-[(2S)-1-[[(2S)-1-(2,3,12,13,22,24-hexahydroporphyrin-5-yl)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-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-[[(2S)-1-(2,3,12,13,22,24-hexahydroporphyrin-5-yl)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-3-(4-hydroxyphenyl)propanamide?
The IUPAC name of (2S)-2-amino-N-[(2S)-1-[[(2S)-1-(2,3,12,13,22,24-hexahydroporphyrin-5-yl)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-3-(4-hydroxyphenyl)propanamide (CID 57057329) is (2S)-2-amino-N-[(2S)-1-[[(2S)-1-(2,3,12,13,22,24-hexahydroporphyrin-5-yl)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-3-(4-hydroxyphenyl)propanamide.
What is the SMILES notation for (2S)-2-amino-N-[(2S)-1-[[(2S)-1-(2,3,12,13,22,24-hexahydroporphyrin-5-yl)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-3-(4-hydroxyphenyl)propanamide?
The canonical SMILES for (2S)-2-amino-N-[(2S)-1-[[(2S)-1-(2,3,12,13,22,24-hexahydroporphyrin-5-yl)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-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)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-[[(2S)-1-(2,3,12,13,22,24-hexahydroporphyrin-5-yl)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-3-(4-hydroxyphenyl)propanamide?
The InChIKey is QMPKZSZJYAEZPT-FDJTYBJNSA-N. The full InChI is InChI=1S/C47H45N7O6/c48-39(21-27-1-13-36(55)14-2-27)46(59)54-43(23-29-5-17-38(57)18-6-29)47(60)53-42(22-28-3-15-37(56)16-4-28)45(58)44-40-19-11-34(51-40)25-32-9-7-30(49-32)24-31-8-10-33(50-31)26-35-12-20-41(44)52-35/h1-7,9,12-18,20,24-26,39,42-43,49,52,55-57H,8,10-11,19,21-23,48H2,(H,53,60)(H,54,59)/b30-24-,31-24-,32-25-,33-26-,34-25-,35-26-,44-40+,44-41+/t39-,42-,43-/m0/s1.
What are the key properties of (2S)-2-amino-N-[(2S)-1-[[(2S)-1-(2,3,12,13,22,24-hexahydroporphyrin-5-yl)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-3-(4-hydroxyphenyl)propanamide?
(2S)-2-amino-N-[(2S)-1-[[(2S)-1-(2,3,12,13,22,24-hexahydroporphyrin-5-yl)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-3-(4-hydroxyphenyl)propanamide has a molecular weight of 803.92 g/mol, XLogP of 5.21, 12 rotatable bonds, 8 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[(2S)-1-[[(2S)-1-(2,3,12,13,22,24-hexahydroporphyrin-5-yl)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-3-(4-hydroxyphenyl)propanamide is sourced from PubChem (CID 57057329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).