5-[[4-amino-1-[[18-(4-aminobutyl)-15-[carboxy(methoxy)methyl]-21-(carboxymethyl)-6-(1-carboxypropan-2-yl)-9-(hydroxymethyl)-24,28,31-trimethyl-2,5,8,11,14,17,20,23,26,29-decaoxo-3-propan-2-yl-1-oxa-4,7,10,13,16,19,22,25,28-nonazacyclohentriacont-30-yl]amino]-3-hydroxy-1,4-dioxobutan-2-yl]amino]-4-[[3-(1H-indol-3-yl)-2-(8-methylnonanoylamino)propanoyl]amino]-5-oxopentanoic acid

C71H108N16O27 — CID 59669480

About 5-[[4-amino-1-[[18-(4-aminobutyl)-15-[carboxy(methoxy)methyl]-21-(carboxymethyl)-6-(1-carboxypropan-2-yl)-9-(hydroxymethyl)-24,28,31-trimethyl-2,5,8,11,14,17,20,23,26,29-decaoxo-3-propan-2-yl-1-oxa-4,7,10,13,16,19,22,25,28-nonazacyclohentriacont-30-yl]amino]-3-hydroxy-1,4-dioxobutan-2-yl]amino]-4-[[3-(1H-indol-3-yl)-2-(8-methylnonanoylamino)propanoyl]amino]-5-oxopentanoic acid

5-[[4-amino-1-[[18-(4-aminobutyl)-15-[carboxy(methoxy)methyl]-21-(carboxymethyl)-6-(1-carboxypropan-2-yl)-9-(hydroxymethyl)-24,28,31-trimethyl-2,5,8,11,14,17,20,23,26,29-decaoxo-3-propan-2-yl-1-oxa-4,7,10,13,16,19,22,25,28-nonazacyclohentriacont-30-yl]amino]-3-hydroxy-1,4-dioxobutan-2-yl]amino]-4-[[3-(1H-indol-3-yl)-2-(8-methylnonanoylamino)propanoyl]amino]-5-oxopentanoic acid (PubChem CID 59669480) has the molecular formula C71H108N16O27 and a molecular weight of 1617.73 g/mol. Its IUPAC name is 5-[[4-amino-1-[[18-(4-aminobutyl)-15-[carboxy(methoxy)methyl]-21-(carboxymethyl)-6-(1-carboxypropan-2-yl)-9-(hydroxymethyl)-24,28,31-trimethyl-2,5,8,11,14,17,20,23,26,29-decaoxo-3-propan-2-yl-1-oxa-4,7,10,13,16,19,22,25,28-nonazacyclohentriacont-30-yl]amino]-3-hydroxy-1,4-dioxobutan-2-yl]amino]-4-[[3-(1H-indol-3-yl)-2-(8-methylnonanoylamino)propanoyl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 5-[[4-amino-1-[[18-(4-aminobutyl)-15-[carboxy(methoxy)methyl]-21-(carboxymethyl)-6-(1-carboxypropan-2-yl)-9-(hydroxymethyl)-24,28,31-trimethyl-2,5,8,11,14,17,20,23,26,29-decaoxo-3-propan-2-yl-1-oxa-4,7,10,13,16,19,22,25,28-nonazacyclohentriacont-30-yl]amino]-3-hydroxy-1,4-dioxobutan-2-yl]amino]-4-[[3-(1H-indol-3-yl)-2-(8-methylnonanoylamino)propanoyl]amino]-5-oxopentanoic acid
• PubChem CID: 59669480
• Molecular Formula: C71H108N16O27
• Molecular Weight: 1617.73 g/mol
• Exact Mass: 1616.76
• IUPAC Name: 5-[[4-amino-1-[[18-(4-aminobutyl)-15-[carboxy(methoxy)methyl]-21-(carboxymethyl)-6-(1-carboxypropan-2-yl)-9-(hydroxymethyl)-24,28,31-trimethyl-2,5,8,11,14,17,20,23,26,29-decaoxo-3-propan-2-yl-1-oxa-4,7,10,13,16,19,22,25,28-nonazacyclohentriacont-30-yl]amino]-3-hydroxy-1,4-dioxobutan-2-yl]amino]-4-[[3-(1H-indol-3-yl)-2-(8-methylnonanoylamino)propanoyl]amino]-5-oxopentanoic acid
• SMILES: COC(C(=O)O)C1NC(=O)C(CCCCN)NC(=O)C(CC(=O)O)NC(=O)C(C)NC(=O)CN(C)C(=O)C(NC(=O)C(NC(=O)C(CCC(=O)O)NC(=O)C(Cc2c[nH]c3ccccc23)NC(=O)CCCCCCC(C)C)C(O)C(N)=O)C(C)OC(=O)C(C(C)C)NC(=O)C(C(C)CC(=O)O)NC(=O)C(CO)NC(=O)CNC1=O
• InChI: InChI=1S/C71H108N16O27/c1-33(2)18-12-10-11-13-22-46(89)77-43(27-38-29-74-40-20-15-14-19-39(38)40)63(103)80-42(23-24-49(92)93)62(102)85-55(57(98)59(73)99)68(108)84-54-37(7)114-71(112)52(34(3)4)82-67(107)53(35(5)26-50(94)95)83-65(105)45(32-88)78-47(90)30-75-66(106)56(58(113-9)70(110)111)86-61(101)41(21-16-17-25-72)79-64(104)44(28-51(96)97)81-60(100)36(6)76-48(91)31-87(8)69(54)109/h14-15,19-20,29,33-37,41-45,52-58,74,88,98H,10-13,16-18,21-28,30-32,72H2,1-9H3,(H2,73,99)(H,75,106)(H,76,91)(H,77,89)(H,78,90)(H,79,104)(H,80,103)(H,81,100)(H,82,107)(H,83,105)(H,84,108)(H,85,102)(H,86,101)(H,92,93)(H,94,95)(H,96,97)(H,110,111)
• InChIKey: BXFFPAFWSYGTCY-UHFFFAOYSA-N
• XLogP: -6.25
• TPSA: 679.60 Ų
• H-Bond Donors: 21
• H-Bond Acceptors: 24
• Rotatable Bonds: 35
• Heavy Atoms: 114
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1617.73
LogP ≤ 5	-6.25
H-Bond Donors ≤ 5	21
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[[4-amino-1-[[18-(4-aminobutyl)-15-[carboxy(methoxy)methyl]-21-(carboxymethyl)-6-(1-carboxypropan-2-yl)-9-(hydroxymethyl)-24,28,31-trimethyl-2,5,8,11,14,17,20,23,26,29-decaoxo-3-propan-2-yl-1-oxa-4,7,10,13,16,19,22,25,28-nonazacyclohentriacont-30-yl]amino]-3-hydroxy-1,4-dioxobutan-2-yl]amino]-4-[[3-(1H-indol-3-yl)-2-(8-methylnonanoylamino)propanoyl]amino]-5-oxopentanoic acid?

The IUPAC name of 5-[[4-amino-1-[[18-(4-aminobutyl)-15-[carboxy(methoxy)methyl]-21-(carboxymethyl)-6-(1-carboxypropan-2-yl)-9-(hydroxymethyl)-24,28,31-trimethyl-2,5,8,11,14,17,20,23,26,29-decaoxo-3-propan-2-yl-1-oxa-4,7,10,13,16,19,22,25,28-nonazacyclohentriacont-30-yl]amino]-3-hydroxy-1,4-dioxobutan-2-yl]amino]-4-[[3-(1H-indol-3-yl)-2-(8-methylnonanoylamino)propanoyl]amino]-5-oxopentanoic acid (CID 59669480) is 5-[[4-amino-1-[[18-(4-aminobutyl)-15-[carboxy(methoxy)methyl]-21-(carboxymethyl)-6-(1-carboxypropan-2-yl)-9-(hydroxymethyl)-24,28,31-trimethyl-2,5,8,11,14,17,20,23,26,29-decaoxo-3-propan-2-yl-1-oxa-4,7,10,13,16,19,22,25,28-nonazacyclohentriacont-30-yl]amino]-3-hydroxy-1,4-dioxobutan-2-yl]amino]-4-[[3-(1H-indol-3-yl)-2-(8-methylnonanoylamino)propanoyl]amino]-5-oxopentanoic acid.

What is the SMILES notation for 5-[[4-amino-1-[[18-(4-aminobutyl)-15-[carboxy(methoxy)methyl]-21-(carboxymethyl)-6-(1-carboxypropan-2-yl)-9-(hydroxymethyl)-24,28,31-trimethyl-2,5,8,11,14,17,20,23,26,29-decaoxo-3-propan-2-yl-1-oxa-4,7,10,13,16,19,22,25,28-nonazacyclohentriacont-30-yl]amino]-3-hydroxy-1,4-dioxobutan-2-yl]amino]-4-[[3-(1H-indol-3-yl)-2-(8-methylnonanoylamino)propanoyl]amino]-5-oxopentanoic acid?

The canonical SMILES for 5-[[4-amino-1-[[18-(4-aminobutyl)-15-[carboxy(methoxy)methyl]-21-(carboxymethyl)-6-(1-carboxypropan-2-yl)-9-(hydroxymethyl)-24,28,31-trimethyl-2,5,8,11,14,17,20,23,26,29-decaoxo-3-propan-2-yl-1-oxa-4,7,10,13,16,19,22,25,28-nonazacyclohentriacont-30-yl]amino]-3-hydroxy-1,4-dioxobutan-2-yl]amino]-4-[[3-(1H-indol-3-yl)-2-(8-methylnonanoylamino)propanoyl]amino]-5-oxopentanoic acid is COC(C(=O)O)C1NC(=O)C(CCCCN)NC(=O)C(CC(=O)O)NC(=O)C(C)NC(=O)CN(C)C(=O)C(NC(=O)C(NC(=O)C(CCC(=O)O)NC(=O)C(Cc2c[nH]c3ccccc23)NC(=O)CCCCCCC(C)C)C(O)C(N)=O)C(C)OC(=O)C(C(C)C)NC(=O)C(C(C)CC(=O)O)NC(=O)C(CO)NC(=O)CNC1=O.

What is the InChIKey of 5-[[4-amino-1-[[18-(4-aminobutyl)-15-[carboxy(methoxy)methyl]-21-(carboxymethyl)-6-(1-carboxypropan-2-yl)-9-(hydroxymethyl)-24,28,31-trimethyl-2,5,8,11,14,17,20,23,26,29-decaoxo-3-propan-2-yl-1-oxa-4,7,10,13,16,19,22,25,28-nonazacyclohentriacont-30-yl]amino]-3-hydroxy-1,4-dioxobutan-2-yl]amino]-4-[[3-(1H-indol-3-yl)-2-(8-methylnonanoylamino)propanoyl]amino]-5-oxopentanoic acid?

The InChIKey is BXFFPAFWSYGTCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C71H108N16O27/c1-33(2)18-12-10-11-13-22-46(89)77-43(27-38-29-74-40-20-15-14-19-39(38)40)63(103)80-42(23-24-49(92)93)62(102)85-55(57(98)59(73)99)68(108)84-54-37(7)114-71(112)52(34(3)4)82-67(107)53(35(5)26-50(94)95)83-65(105)45(32-88)78-47(90)30-75-66(106)56(58(113-9)70(110)111)86-61(101)41(21-16-17-25-72)79-64(104)44(28-51(96)97)81-60(100)36(6)76-48(91)31-87(8)69(54)109/h14-15,19-20,29,33-37,41-45,52-58,74,88,98H,10-13,16-18,21-28,30-32,72H2,1-9H3,(H2,73,99)(H,75,106)(H,76,91)(H,77,89)(H,78,90)(H,79,104)(H,80,103)(H,81,100)(H,82,107)(H,83,105)(H,84,108)(H,85,102)(H,86,101)(H,92,93)(H,94,95)(H,96,97)(H,110,111).

What are the key properties of 5-[[4-amino-1-[[18-(4-aminobutyl)-15-[carboxy(methoxy)methyl]-21-(carboxymethyl)-6-(1-carboxypropan-2-yl)-9-(hydroxymethyl)-24,28,31-trimethyl-2,5,8,11,14,17,20,23,26,29-decaoxo-3-propan-2-yl-1-oxa-4,7,10,13,16,19,22,25,28-nonazacyclohentriacont-30-yl]amino]-3-hydroxy-1,4-dioxobutan-2-yl]amino]-4-[[3-(1H-indol-3-yl)-2-(8-methylnonanoylamino)propanoyl]amino]-5-oxopentanoic acid?

5-[[4-amino-1-[[18-(4-aminobutyl)-15-[carboxy(methoxy)methyl]-21-(carboxymethyl)-6-(1-carboxypropan-2-yl)-9-(hydroxymethyl)-24,28,31-trimethyl-2,5,8,11,14,17,20,23,26,29-decaoxo-3-propan-2-yl-1-oxa-4,7,10,13,16,19,22,25,28-nonazacyclohentriacont-30-yl]amino]-3-hydroxy-1,4-dioxobutan-2-yl]amino]-4-[[3-(1H-indol-3-yl)-2-(8-methylnonanoylamino)propanoyl]amino]-5-oxopentanoic acid has a molecular weight of 1617.73 g/mol, XLogP of -6.25, 35 rotatable bonds, 21 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[4-amino-1-[[18-(4-aminobutyl)-15-[carboxy(methoxy)methyl]-21-(carboxymethyl)-6-(1-carboxypropan-2-yl)-9-(hydroxymethyl)-24,28,31-trimethyl-2,5,8,11,14,17,20,23,26,29-decaoxo-3-propan-2-yl-1-oxa-4,7,10,13,16,19,22,25,28-nonazacyclohentriacont-30-yl]amino]-3-hydroxy-1,4-dioxobutan-2-yl]amino]-4-[[3-(1H-indol-3-yl)-2-(8-methylnonanoylamino)propanoyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 59669480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).