2-amino-N-[4-[15-[4-(2-aminopropanoylamino)phenyl]-10,20-bis[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-21,23-dihydroporphyrin-5-yl]phenyl]propanamide

C62H62N8O14 — CID 135466972

IUPAC2-amino-N-[4-[15-[4-(2-aminopropanoylamino)phenyl]-10,20-bis[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-21,23-dihydroporphyrin-5-yl]phenyl]propanamide
SMILESCC(N)C(=O)Nc1ccc(-c2c3nc(c(-c4ccc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc4)c4ccc([nH]4)c(-c4ccc(NC(=O)C(C)N)cc4)c4nc(c(-c5ccc(O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1
InChIInChI=1S/C62H62N8O14/c1-29(63)59(79)65-35-11-3-31(4-12-35)49-39-19-23-43(67-39)51(33-7-15-37(16-8-33)81-61-57(77)55(75)53(73)47(27-71)83-61)45-25-21-41(69-45)50(32-5-13-36(14-6-32)66-60(80)30(2)64)42-22-26-46(70-42)52(44-24-20-40(49)68-44)34-9-17-38(18-10-34)82-62-58(78)56(76)54(74)48(28-72)84-62/h3-26,29-30,47-48,53-58,61-62,67,70-78H,27-28,63-64H2,1-2H3,(H,65,79)(H,66,80)/b49-39-,49-40-,50-41-,50-42-,51-43-,51-45-,52-44-,52-46-/t29?,30?,47-,48-,53-,54-,55+,56+,57-,58-,61-,62-/m1/s1
InChIKeyMGJFCRJJQUMREB-SSNDKSLOSA-N
MW1143.22 g/mol
LogP4.25
Rot. Bonds14

About 2-amino-N-[4-[15-[4-(2-aminopropanoylamino)phenyl]-10,20-bis[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-21,23-dihydroporphyrin-5-yl]phenyl]propanamide

2-amino-N-[4-[15-[4-(2-aminopropanoylamino)phenyl]-10,20-bis[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-21,23-dihydroporphyrin-5-yl]phenyl]propanamide (PubChem CID 135466972) has the molecular formula C62H62N8O14 and a molecular weight of 1143.22 g/mol. Its IUPAC name is 2-amino-N-[4-[15-[4-(2-aminopropanoylamino)phenyl]-10,20-bis[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-21,23-dihydroporphyrin-5-yl]phenyl]propanamide.

Molecular Properties

Compound Name2-amino-N-[4-[15-[4-(2-aminopropanoylamino)phenyl]-10,20-bis[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-21,23-dihydroporphyrin-5-yl]phenyl]propanamide
PubChem CID135466972
Molecular FormulaC62H62N8O14
Molecular Weight1143.22 g/mol
Exact Mass1142.44
IUPAC Name2-amino-N-[4-[15-[4-(2-aminopropanoylamino)phenyl]-10,20-bis[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-21,23-dihydroporphyrin-5-yl]phenyl]propanamide
SMILESCC(N)C(=O)Nc1ccc(-c2c3nc(c(-c4ccc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc4)c4ccc([nH]4)c(-c4ccc(NC(=O)C(C)N)cc4)c4nc(c(-c5ccc(O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1
InChIInChI=1S/C62H62N8O14/c1-29(63)59(79)65-35-11-3-31(4-12-35)49-39-19-23-43(67-39)51(33-7-15-37(16-8-33)81-61-57(77)55(75)53(73)47(27-71)83-61)45-25-21-41(69-45)50(32-5-13-36(14-6-32)66-60(80)30(2)64)42-22-26-46(70-42)52(44-24-20-40(49)68-44)34-9-17-38(18-10-34)82-62-58(78)56(76)54(74)48(28-72)84-62/h3-26,29-30,47-48,53-58,61-62,67,70-78H,27-28,63-64H2,1-2H3,(H,65,79)(H,66,80)/b49-39-,49-40-,50-41-,50-42-,51-43-,51-45-,52-44-,52-46-/t29?,30?,47-,48-,53-,54-,55+,56+,57-,58-,61-,62-/m1/s1
InChIKeyMGJFCRJJQUMREB-SSNDKSLOSA-N
XLogP4.25
TPSA366.36 Ų
H-Bond Donors14
H-Bond Acceptors18
Rotatable Bonds14
Heavy Atoms84
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001143.22
LogP ≤ 54.25
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1018

Analyze 2-amino-N-[4-[15-[4-(2-aminopropanoylamino)phenyl]-10,20-bis[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-21,23-dihydroporphyrin-5-yl]phenyl]propanamide with MolForge

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Related Compounds

(2R,3R,4S,5R)-2-(hydroxymethyl)-6-[4-[10,15,20-tris[4-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-21,23-dihydroporphyrin-5-yl]phenoxy]oxane-3,4,5-triol
CID 136722672
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[4-[10,15,20-tris(4-methylphenyl)-21,23-dihydroporphyrin-5-yl]phenoxy]oxane-3,4,5-triol
CID 136674025
(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-[4-[10,15,20-tris[4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-2,3,22,24-tetrahydroporphyrin-5-yl]phenoxy]oxane-3,4,5-triol
CID 101145949
(2R,3R,4S,5R)-2-(hydroxymethyl)-6-[4-[10,15,20-tris[4-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-2,3,12,13,22,24-hexahydroporphyrin-5-yl]phenoxy]oxane-3,4,5-triol
CID 102009852
(4S)-4-amino-5-oxo-5-[4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanilino]pentanoic acid
CID 70451799
(2R,3R,4R,5R,6S)-2-(hydroxymethyl)-6-[2-[2-[4-[20-phenyl-10,15-bis[4-[2-[2-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]phenyl]-21,23-dihydroporphyrin-5-yl]phenoxy]ethoxy]ethoxy]oxane-3,4,5-triol
CID 135510536
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[3-[10,15,20-tris[3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-2,3,22,24-tetrahydroporphyrin-5-yl]phenoxy]oxane-3,4,5-triol
CID 58013764
(2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[3-[15-phenyl-10,20-bis[3-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-2,3,22,24-tetrahydroporphyrin-5-yl]phenoxy]oxane-3,4,5-triol
CID 10351291
N-[4-[(2R,3S,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyphenyl]acetamide
CID 56646361
1,3-bis[4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]thiourea
CID 101044992
N-[4-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]dodecanamide
CID 21079998
(2S,3R,4S,5R,6R)-2-[(2R,3S,4R,5R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-[2-(10,15,20-tripyridin-4-yl-21,23-dihydroporphyrin-5-yl)phenoxy]oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 135456570

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[4-[15-[4-(2-aminopropanoylamino)phenyl]-10,20-bis[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-21,23-dihydroporphyrin-5-yl]phenyl]propanamide?
The IUPAC name of 2-amino-N-[4-[15-[4-(2-aminopropanoylamino)phenyl]-10,20-bis[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-21,23-dihydroporphyrin-5-yl]phenyl]propanamide (CID 135466972) is 2-amino-N-[4-[15-[4-(2-aminopropanoylamino)phenyl]-10,20-bis[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-21,23-dihydroporphyrin-5-yl]phenyl]propanamide.
What is the SMILES notation for 2-amino-N-[4-[15-[4-(2-aminopropanoylamino)phenyl]-10,20-bis[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-21,23-dihydroporphyrin-5-yl]phenyl]propanamide?
The canonical SMILES for 2-amino-N-[4-[15-[4-(2-aminopropanoylamino)phenyl]-10,20-bis[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-21,23-dihydroporphyrin-5-yl]phenyl]propanamide is CC(N)C(=O)Nc1ccc(-c2c3nc(c(-c4ccc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc4)c4ccc([nH]4)c(-c4ccc(NC(=O)C(C)N)cc4)c4nc(c(-c5ccc(O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1.
What is the InChIKey of 2-amino-N-[4-[15-[4-(2-aminopropanoylamino)phenyl]-10,20-bis[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-21,23-dihydroporphyrin-5-yl]phenyl]propanamide?
The InChIKey is MGJFCRJJQUMREB-SSNDKSLOSA-N. The full InChI is InChI=1S/C62H62N8O14/c1-29(63)59(79)65-35-11-3-31(4-12-35)49-39-19-23-43(67-39)51(33-7-15-37(16-8-33)81-61-57(77)55(75)53(73)47(27-71)83-61)45-25-21-41(69-45)50(32-5-13-36(14-6-32)66-60(80)30(2)64)42-22-26-46(70-42)52(44-24-20-40(49)68-44)34-9-17-38(18-10-34)82-62-58(78)56(76)54(74)48(28-72)84-62/h3-26,29-30,47-48,53-58,61-62,67,70-78H,27-28,63-64H2,1-2H3,(H,65,79)(H,66,80)/b49-39-,49-40-,50-41-,50-42-,51-43-,51-45-,52-44-,52-46-/t29?,30?,47-,48-,53-,54-,55+,56+,57-,58-,61-,62-/m1/s1.
What are the key properties of 2-amino-N-[4-[15-[4-(2-aminopropanoylamino)phenyl]-10,20-bis[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-21,23-dihydroporphyrin-5-yl]phenyl]propanamide?
2-amino-N-[4-[15-[4-(2-aminopropanoylamino)phenyl]-10,20-bis[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-21,23-dihydroporphyrin-5-yl]phenyl]propanamide has a molecular weight of 1143.22 g/mol, XLogP of 4.25, 14 rotatable bonds, 14 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[4-[15-[4-(2-aminopropanoylamino)phenyl]-10,20-bis[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-21,23-dihydroporphyrin-5-yl]phenyl]propanamide is sourced from PubChem (CID 135466972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).