5-[[5-amino-1-[[10-(3-amino-3-oxopropyl)-4-butan-2-yl-22-(2-carboxyethyl)-25-(1-hydroxyethyl)-7-[(4-hydroxyphenyl)methyl]-3,6,9,12,18,21,24,27-octaoxo-19-propan-2-yl-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-hydroxy-15-methylhexadecanoyl)amino]-5-oxopentanoic acid

C75H116N12O20 — CID 85365001

About 5-[[5-amino-1-[[10-(3-amino-3-oxopropyl)-4-butan-2-yl-22-(2-carboxyethyl)-25-(1-hydroxyethyl)-7-[(4-hydroxyphenyl)methyl]-3,6,9,12,18,21,24,27-octaoxo-19-propan-2-yl-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-hydroxy-15-methylhexadecanoyl)amino]-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]-3,6,9,12,18,21,24,27-octaoxo-19-propan-2-yl-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-hydroxy-15-methylhexadecanoyl)amino]-5-oxopentanoic acid (PubChem CID 85365001) has the molecular formula C75H116N12O20 and a molecular weight of 1505.82 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]-3,6,9,12,18,21,24,27-octaoxo-19-propan-2-yl-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-hydroxy-15-methylhexadecanoyl)amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 5-[[5-amino-1-[[10-(3-amino-3-oxopropyl)-4-butan-2-yl-22-(2-carboxyethyl)-25-(1-hydroxyethyl)-7-[(4-hydroxyphenyl)methyl]-3,6,9,12,18,21,24,27-octaoxo-19-propan-2-yl-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-hydroxy-15-methylhexadecanoyl)amino]-5-oxopentanoic acid
• PubChem CID: 85365001
• Molecular Formula: C75H116N12O20
• Molecular Weight: 1505.82 g/mol
• Exact Mass: 1504.84
• IUPAC Name: 5-[[5-amino-1-[[10-(3-amino-3-oxopropyl)-4-butan-2-yl-22-(2-carboxyethyl)-25-(1-hydroxyethyl)-7-[(4-hydroxyphenyl)methyl]-3,6,9,12,18,21,24,27-octaoxo-19-propan-2-yl-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-hydroxy-15-methylhexadecanoyl)amino]-5-oxopentanoic acid
• SMILES: CCC(C)C1NC(=O)C(Cc2ccc(O)cc2)NC(=O)C(CCC(N)=O)NC(=O)C2CCCN2C(=O)C(C(C)C)NC(=O)C(CCC(=O)O)NC(=O)C(C(C)O)NC(=O)C(NC(=O)C(CCCN)NC(=O)C(CCC(=O)O)NC(=O)CC(O)CCCCCCCCCCCC(C)C)Cc2ccc(cc2)OC1=O
• InChI: InChI=1S/C75H116N12O20/c1-8-45(6)64-75(106)107-51-30-26-48(27-31-51)41-57(82-66(97)52(22-18-38-76)79-67(98)53(33-36-61(93)94)78-60(92)42-50(90)21-17-15-13-11-9-10-12-14-16-20-43(2)3)71(102)86-65(46(7)88)73(104)81-55(34-37-62(95)96)69(100)84-63(44(4)5)74(105)87-39-19-23-58(87)72(103)80-54(32-35-59(77)91)68(99)83-56(70(101)85-64)40-47-24-28-49(89)29-25-47/h24-31,43-46,50,52-58,63-65,88-90H,8-23,32-42,76H2,1-7H3,(H2,77,91)(H,78,92)(H,79,98)(H,80,103)(H,81,104)(H,82,97)(H,83,99)(H,84,100)(H,85,101)(H,86,102)(H,93,94)(H,95,96)
• InChIKey: NJYXQFIVDKXERR-UHFFFAOYSA-N
• XLogP: 1.97
• TPSA: 512.91 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 19
• Rotatable Bonds: 37
• Heavy Atoms: 107
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1505.82
LogP ≤ 5	1.97
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	19

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'}

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]-3,6,9,12,18,21,24,27-octaoxo-19-propan-2-yl-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-hydroxy-15-methylhexadecanoyl)amino]-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]-3,6,9,12,18,21,24,27-octaoxo-19-propan-2-yl-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-hydroxy-15-methylhexadecanoyl)amino]-5-oxopentanoic acid (CID 85365001) is 5-[[5-amino-1-[[10-(3-amino-3-oxopropyl)-4-butan-2-yl-22-(2-carboxyethyl)-25-(1-hydroxyethyl)-7-[(4-hydroxyphenyl)methyl]-3,6,9,12,18,21,24,27-octaoxo-19-propan-2-yl-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-hydroxy-15-methylhexadecanoyl)amino]-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]-3,6,9,12,18,21,24,27-octaoxo-19-propan-2-yl-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-hydroxy-15-methylhexadecanoyl)amino]-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]-3,6,9,12,18,21,24,27-octaoxo-19-propan-2-yl-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-hydroxy-15-methylhexadecanoyl)amino]-5-oxopentanoic acid is CCC(C)C1NC(=O)C(Cc2ccc(O)cc2)NC(=O)C(CCC(N)=O)NC(=O)C2CCCN2C(=O)C(C(C)C)NC(=O)C(CCC(=O)O)NC(=O)C(C(C)O)NC(=O)C(NC(=O)C(CCCN)NC(=O)C(CCC(=O)O)NC(=O)CC(O)CCCCCCCCCCCC(C)C)Cc2ccc(cc2)OC1=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]-3,6,9,12,18,21,24,27-octaoxo-19-propan-2-yl-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-hydroxy-15-methylhexadecanoyl)amino]-5-oxopentanoic acid?

The InChIKey is NJYXQFIVDKXERR-UHFFFAOYSA-N. The full InChI is InChI=1S/C75H116N12O20/c1-8-45(6)64-75(106)107-51-30-26-48(27-31-51)41-57(82-66(97)52(22-18-38-76)79-67(98)53(33-36-61(93)94)78-60(92)42-50(90)21-17-15-13-11-9-10-12-14-16-20-43(2)3)71(102)86-65(46(7)88)73(104)81-55(34-37-62(95)96)69(100)84-63(44(4)5)74(105)87-39-19-23-58(87)72(103)80-54(32-35-59(77)91)68(99)83-56(70(101)85-64)40-47-24-28-49(89)29-25-47/h24-31,43-46,50,52-58,63-65,88-90H,8-23,32-42,76H2,1-7H3,(H2,77,91)(H,78,92)(H,79,98)(H,80,103)(H,81,104)(H,82,97)(H,83,99)(H,84,100)(H,85,101)(H,86,102)(H,93,94)(H,95,96).

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]-3,6,9,12,18,21,24,27-octaoxo-19-propan-2-yl-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-hydroxy-15-methylhexadecanoyl)amino]-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]-3,6,9,12,18,21,24,27-octaoxo-19-propan-2-yl-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-hydroxy-15-methylhexadecanoyl)amino]-5-oxopentanoic acid has a molecular weight of 1505.82 g/mol, XLogP of 1.97, 37 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]-3,6,9,12,18,21,24,27-octaoxo-19-propan-2-yl-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-hydroxy-15-methylhexadecanoyl)amino]-5-oxopentanoic acid is sourced from PubChem (CID 85365001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).