5-[[5-amino-1-[[10-(3-amino-3-oxopropyl)-4-butan-2-yl-22-(2-carboxyethyl)-25-(1-hydroxyethyl)-7-[(4-hydroxyphenyl)methyl]-19-methyl-3,6,9,12,18,21,24,27-octaoxo-2-oxa-5,8,11,17,20,23,26-heptazatricyclo[28.2.2.013,17]tetratriaconta-1(33),30(34),31-trien-28-yl]amino]-1-oxopentan-2-yl]amino]-4-(3-hydroxyhexadecanoylamino)-5-oxopentanoic acid

C72H110N12O20 — CID 5491283

IUPAC5-[[5-amino-1-[[10-(3-amino-3-oxopropyl)-4-butan-2-yl-22-(2-carboxyethyl)-25-(1-hydroxyethyl)-7-[(4-hydroxyphenyl)methyl]-19-methyl-3,6,9,12,18,21,24,27-octaoxo-2-oxa-5,8,11,17,20,23,26-heptazatricyclo[28.2.2.013,17]tetratriaconta-1(33),30(34),31-trien-28-yl]amino]-1-oxopentan-2-yl]amino]-4-(3-hydroxyhexadecanoylamino)-5-oxopentanoic acid
SMILESCCCCCCCCCCCCCC(O)CC(=O)NC(CCC(=O)O)C(=O)NC(CCCN)C(=O)NC1Cc2ccc(cc2)OC(=O)C(C(C)CC)NC(=O)C(Cc2ccc(O)cc2)NC(=O)C(CCC(N)=O)NC(=O)C2CCCN2C(=O)C(C)NC(=O)C(CCC(=O)O)NC(=O)C(C(C)O)NC1=O
InChIInChI=1S/C72H110N12O20/c1-6-8-9-10-11-12-13-14-15-16-17-20-48(87)41-58(89)76-51(32-35-59(90)91)65(96)77-50(21-18-37-73)64(95)80-55-40-46-25-29-49(30-26-46)104-72(103)61(42(3)7-2)82-67(98)54(39-45-23-27-47(86)28-24-45)81-66(97)52(31-34-57(74)88)78-69(100)56-22-19-38-84(56)71(102)43(4)75-63(94)53(33-36-60(92)93)79-70(101)62(44(5)85)83-68(55)99/h23-30,42-44,48,50-56,61-62,85-87H,6-22,31-41,73H2,1-5H3,(H2,74,88)(H,75,94)(H,76,89)(H,77,96)(H,78,100)(H,79,101)(H,80,95)(H,81,97)(H,82,98)(H,83,99)(H,90,91)(H,92,93)
InChIKeyCUOJDWBMJMRDHN-UHFFFAOYSA-N
MW1463.74 g/mol
LogP1.08
Rot. Bonds36

About 5-[[5-amino-1-[[10-(3-amino-3-oxopropyl)-4-butan-2-yl-22-(2-carboxyethyl)-25-(1-hydroxyethyl)-7-[(4-hydroxyphenyl)methyl]-19-methyl-3,6,9,12,18,21,24,27-octaoxo-2-oxa-5,8,11,17,20,23,26-heptazatricyclo[28.2.2.013,17]tetratriaconta-1(33),30(34),31-trien-28-yl]amino]-1-oxopentan-2-yl]amino]-4-(3-hydroxyhexadecanoylamino)-5-oxopentanoic acid

5-[[5-amino-1-[[10-(3-amino-3-oxopropyl)-4-butan-2-yl-22-(2-carboxyethyl)-25-(1-hydroxyethyl)-7-[(4-hydroxyphenyl)methyl]-19-methyl-3,6,9,12,18,21,24,27-octaoxo-2-oxa-5,8,11,17,20,23,26-heptazatricyclo[28.2.2.013,17]tetratriaconta-1(33),30(34),31-trien-28-yl]amino]-1-oxopentan-2-yl]amino]-4-(3-hydroxyhexadecanoylamino)-5-oxopentanoic acid (PubChem CID 5491283) has the molecular formula C72H110N12O20 and a molecular weight of 1463.74 g/mol. Its IUPAC name is 5-[[5-amino-1-[[10-(3-amino-3-oxopropyl)-4-butan-2-yl-22-(2-carboxyethyl)-25-(1-hydroxyethyl)-7-[(4-hydroxyphenyl)methyl]-19-methyl-3,6,9,12,18,21,24,27-octaoxo-2-oxa-5,8,11,17,20,23,26-heptazatricyclo[28.2.2.013,17]tetratriaconta-1(33),30(34),31-trien-28-yl]amino]-1-oxopentan-2-yl]amino]-4-(3-hydroxyhexadecanoylamino)-5-oxopentanoic acid.

Molecular Properties

Compound Name5-[[5-amino-1-[[10-(3-amino-3-oxopropyl)-4-butan-2-yl-22-(2-carboxyethyl)-25-(1-hydroxyethyl)-7-[(4-hydroxyphenyl)methyl]-19-methyl-3,6,9,12,18,21,24,27-octaoxo-2-oxa-5,8,11,17,20,23,26-heptazatricyclo[28.2.2.013,17]tetratriaconta-1(33),30(34),31-trien-28-yl]amino]-1-oxopentan-2-yl]amino]-4-(3-hydroxyhexadecanoylamino)-5-oxopentanoic acid
PubChem CID5491283
Molecular FormulaC72H110N12O20
Molecular Weight1463.74 g/mol
Exact Mass1462.80
IUPAC Name5-[[5-amino-1-[[10-(3-amino-3-oxopropyl)-4-butan-2-yl-22-(2-carboxyethyl)-25-(1-hydroxyethyl)-7-[(4-hydroxyphenyl)methyl]-19-methyl-3,6,9,12,18,21,24,27-octaoxo-2-oxa-5,8,11,17,20,23,26-heptazatricyclo[28.2.2.013,17]tetratriaconta-1(33),30(34),31-trien-28-yl]amino]-1-oxopentan-2-yl]amino]-4-(3-hydroxyhexadecanoylamino)-5-oxopentanoic acid
SMILESCCCCCCCCCCCCCC(O)CC(=O)NC(CCC(=O)O)C(=O)NC(CCCN)C(=O)NC1Cc2ccc(cc2)OC(=O)C(C(C)CC)NC(=O)C(Cc2ccc(O)cc2)NC(=O)C(CCC(N)=O)NC(=O)C2CCCN2C(=O)C(C)NC(=O)C(CCC(=O)O)NC(=O)C(C(C)O)NC1=O
InChIInChI=1S/C72H110N12O20/c1-6-8-9-10-11-12-13-14-15-16-17-20-48(87)41-58(89)76-51(32-35-59(90)91)65(96)77-50(21-18-37-73)64(95)80-55-40-46-25-29-49(30-26-46)104-72(103)61(42(3)7-2)82-67(98)54(39-45-23-27-47(86)28-24-45)81-66(97)52(31-34-57(74)88)78-69(100)56-22-19-38-84(56)71(102)43(4)75-63(94)53(33-36-60(92)93)79-70(101)62(44(5)85)83-68(55)99/h23-30,42-44,48,50-56,61-62,85-87H,6-22,31-41,73H2,1-5H3,(H2,74,88)(H,75,94)(H,76,89)(H,77,96)(H,78,100)(H,79,101)(H,80,95)(H,81,97)(H,82,98)(H,83,99)(H,90,91)(H,92,93)
InChIKeyCUOJDWBMJMRDHN-UHFFFAOYSA-N
XLogP1.08
TPSA512.91 Ų
H-Bond Donors16
H-Bond Acceptors19
Rotatable Bonds36
Heavy Atoms104
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001463.74
LogP ≤ 51.08
H-Bond Donors ≤ 516
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'crown_ether', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze 5-[[5-amino-1-[[10-(3-amino-3-oxopropyl)-4-butan-2-yl-22-(2-carboxyethyl)-25-(1-hydroxyethyl)-7-[(4-hydroxyphenyl)methyl]-19-methyl-3,6,9,12,18,21,24,27-octaoxo-2-oxa-5,8,11,17,20,23,26-heptazatricyclo[28.2.2.013,17]tetratriaconta-1(33),30(34),31-trien-28-yl]amino]-1-oxopentan-2-yl]amino]-4-(3-hydroxyhexadecanoylamino)-5-oxopentanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[[5-amino-1-[[10-(3-amino-3-oxopropyl)-4-butan-2-yl-22-(2-carboxyethyl)-25-(1-hydroxyethyl)-7-[(4-hydroxyphenyl)methyl]-19-methyl-3,6,9,12,18,21,24,27-octaoxo-2-oxa-5,8,11,17,20,23,26-heptazatricyclo[28.2.2.013,17]tetratriaconta-1(33),30(34),31-trien-28-yl]amino]-1-oxopentan-2-yl]amino]-4-(3-hydroxyhexadecanoylamino)-5-oxopentanoic acid?
The IUPAC name of 5-[[5-amino-1-[[10-(3-amino-3-oxopropyl)-4-butan-2-yl-22-(2-carboxyethyl)-25-(1-hydroxyethyl)-7-[(4-hydroxyphenyl)methyl]-19-methyl-3,6,9,12,18,21,24,27-octaoxo-2-oxa-5,8,11,17,20,23,26-heptazatricyclo[28.2.2.013,17]tetratriaconta-1(33),30(34),31-trien-28-yl]amino]-1-oxopentan-2-yl]amino]-4-(3-hydroxyhexadecanoylamino)-5-oxopentanoic acid (CID 5491283) is 5-[[5-amino-1-[[10-(3-amino-3-oxopropyl)-4-butan-2-yl-22-(2-carboxyethyl)-25-(1-hydroxyethyl)-7-[(4-hydroxyphenyl)methyl]-19-methyl-3,6,9,12,18,21,24,27-octaoxo-2-oxa-5,8,11,17,20,23,26-heptazatricyclo[28.2.2.013,17]tetratriaconta-1(33),30(34),31-trien-28-yl]amino]-1-oxopentan-2-yl]amino]-4-(3-hydroxyhexadecanoylamino)-5-oxopentanoic acid.
What is the SMILES notation for 5-[[5-amino-1-[[10-(3-amino-3-oxopropyl)-4-butan-2-yl-22-(2-carboxyethyl)-25-(1-hydroxyethyl)-7-[(4-hydroxyphenyl)methyl]-19-methyl-3,6,9,12,18,21,24,27-octaoxo-2-oxa-5,8,11,17,20,23,26-heptazatricyclo[28.2.2.013,17]tetratriaconta-1(33),30(34),31-trien-28-yl]amino]-1-oxopentan-2-yl]amino]-4-(3-hydroxyhexadecanoylamino)-5-oxopentanoic acid?
The canonical SMILES for 5-[[5-amino-1-[[10-(3-amino-3-oxopropyl)-4-butan-2-yl-22-(2-carboxyethyl)-25-(1-hydroxyethyl)-7-[(4-hydroxyphenyl)methyl]-19-methyl-3,6,9,12,18,21,24,27-octaoxo-2-oxa-5,8,11,17,20,23,26-heptazatricyclo[28.2.2.013,17]tetratriaconta-1(33),30(34),31-trien-28-yl]amino]-1-oxopentan-2-yl]amino]-4-(3-hydroxyhexadecanoylamino)-5-oxopentanoic acid is CCCCCCCCCCCCCC(O)CC(=O)NC(CCC(=O)O)C(=O)NC(CCCN)C(=O)NC1Cc2ccc(cc2)OC(=O)C(C(C)CC)NC(=O)C(Cc2ccc(O)cc2)NC(=O)C(CCC(N)=O)NC(=O)C2CCCN2C(=O)C(C)NC(=O)C(CCC(=O)O)NC(=O)C(C(C)O)NC1=O.
What is the InChIKey of 5-[[5-amino-1-[[10-(3-amino-3-oxopropyl)-4-butan-2-yl-22-(2-carboxyethyl)-25-(1-hydroxyethyl)-7-[(4-hydroxyphenyl)methyl]-19-methyl-3,6,9,12,18,21,24,27-octaoxo-2-oxa-5,8,11,17,20,23,26-heptazatricyclo[28.2.2.013,17]tetratriaconta-1(33),30(34),31-trien-28-yl]amino]-1-oxopentan-2-yl]amino]-4-(3-hydroxyhexadecanoylamino)-5-oxopentanoic acid?
The InChIKey is CUOJDWBMJMRDHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H110N12O20/c1-6-8-9-10-11-12-13-14-15-16-17-20-48(87)41-58(89)76-51(32-35-59(90)91)65(96)77-50(21-18-37-73)64(95)80-55-40-46-25-29-49(30-26-46)104-72(103)61(42(3)7-2)82-67(98)54(39-45-23-27-47(86)28-24-45)81-66(97)52(31-34-57(74)88)78-69(100)56-22-19-38-84(56)71(102)43(4)75-63(94)53(33-36-60(92)93)79-70(101)62(44(5)85)83-68(55)99/h23-30,42-44,48,50-56,61-62,85-87H,6-22,31-41,73H2,1-5H3,(H2,74,88)(H,75,94)(H,76,89)(H,77,96)(H,78,100)(H,79,101)(H,80,95)(H,81,97)(H,82,98)(H,83,99)(H,90,91)(H,92,93).
What are the key properties of 5-[[5-amino-1-[[10-(3-amino-3-oxopropyl)-4-butan-2-yl-22-(2-carboxyethyl)-25-(1-hydroxyethyl)-7-[(4-hydroxyphenyl)methyl]-19-methyl-3,6,9,12,18,21,24,27-octaoxo-2-oxa-5,8,11,17,20,23,26-heptazatricyclo[28.2.2.013,17]tetratriaconta-1(33),30(34),31-trien-28-yl]amino]-1-oxopentan-2-yl]amino]-4-(3-hydroxyhexadecanoylamino)-5-oxopentanoic acid?
5-[[5-amino-1-[[10-(3-amino-3-oxopropyl)-4-butan-2-yl-22-(2-carboxyethyl)-25-(1-hydroxyethyl)-7-[(4-hydroxyphenyl)methyl]-19-methyl-3,6,9,12,18,21,24,27-octaoxo-2-oxa-5,8,11,17,20,23,26-heptazatricyclo[28.2.2.013,17]tetratriaconta-1(33),30(34),31-trien-28-yl]amino]-1-oxopentan-2-yl]amino]-4-(3-hydroxyhexadecanoylamino)-5-oxopentanoic acid has a molecular weight of 1463.74 g/mol, XLogP of 1.08, 36 rotatable bonds, 16 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[5-amino-1-[[10-(3-amino-3-oxopropyl)-4-butan-2-yl-22-(2-carboxyethyl)-25-(1-hydroxyethyl)-7-[(4-hydroxyphenyl)methyl]-19-methyl-3,6,9,12,18,21,24,27-octaoxo-2-oxa-5,8,11,17,20,23,26-heptazatricyclo[28.2.2.013,17]tetratriaconta-1(33),30(34),31-trien-28-yl]amino]-1-oxopentan-2-yl]amino]-4-(3-hydroxyhexadecanoylamino)-5-oxopentanoic acid is sourced from PubChem (CID 5491283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).