5-[[4-amino-1-[[18-(4-aminobutyl)-9-(2-aminooxyethyl)-15-[carboxy(methoxy)methyl]-21-(carboxymethyl)-6-(1-carboxypropan-2-yl)-3,24,28,31-tetramethyl-2,5,8,11,14,17,20,23,26,29-decaoxo-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-methylpropanoyl]amino]-5-oxopentanoic acid

C61H90N16O26 — CID 20734840

About 5-[[4-amino-1-[[18-(4-aminobutyl)-9-(2-aminooxyethyl)-15-[carboxy(methoxy)methyl]-21-(carboxymethyl)-6-(1-carboxypropan-2-yl)-3,24,28,31-tetramethyl-2,5,8,11,14,17,20,23,26,29-decaoxo-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-methylpropanoyl]amino]-5-oxopentanoic acid

5-[[4-amino-1-[[18-(4-aminobutyl)-9-(2-aminooxyethyl)-15-[carboxy(methoxy)methyl]-21-(carboxymethyl)-6-(1-carboxypropan-2-yl)-3,24,28,31-tetramethyl-2,5,8,11,14,17,20,23,26,29-decaoxo-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-methylpropanoyl]amino]-5-oxopentanoic acid (PubChem CID 20734840) has the molecular formula C61H90N16O26 and a molecular weight of 1463.48 g/mol. Its IUPAC name is 5-[[4-amino-1-[[18-(4-aminobutyl)-9-(2-aminooxyethyl)-15-[carboxy(methoxy)methyl]-21-(carboxymethyl)-6-(1-carboxypropan-2-yl)-3,24,28,31-tetramethyl-2,5,8,11,14,17,20,23,26,29-decaoxo-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-methylpropanoyl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 5-[[4-amino-1-[[18-(4-aminobutyl)-9-(2-aminooxyethyl)-15-[carboxy(methoxy)methyl]-21-(carboxymethyl)-6-(1-carboxypropan-2-yl)-3,24,28,31-tetramethyl-2,5,8,11,14,17,20,23,26,29-decaoxo-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-methylpropanoyl]amino]-5-oxopentanoic acid
• PubChem CID: 20734840
• Molecular Formula: C61H90N16O26
• Molecular Weight: 1463.48 g/mol
• Exact Mass: 1462.62
• IUPAC Name: 5-[[4-amino-1-[[18-(4-aminobutyl)-9-(2-aminooxyethyl)-15-[carboxy(methoxy)methyl]-21-(carboxymethyl)-6-(1-carboxypropan-2-yl)-3,24,28,31-tetramethyl-2,5,8,11,14,17,20,23,26,29-decaoxo-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-methylpropanoyl]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(C)Cc2c[nH]c3ccccc23)C(O)C(N)=O)C(C)OC(=O)C(C)NC(=O)C(C(C)CC(=O)O)NC(=O)C(CCON)NC(=O)CNC1=O
• InChI: InChI=1S/C61H90N16O26/c1-26(21-41(82)83)43-57(95)68-29(4)61(100)103-30(5)44(74-58(96)45(47(86)49(63)87)75-53(91)35(15-16-40(80)81)70-50(88)27(2)20-31-23-65-33-13-9-8-12-32(31)33)59(97)77(6)25-39(79)67-28(3)51(89)72-37(22-42(84)85)55(93)71-34(14-10-11-18-62)52(90)76-46(48(101-7)60(98)99)56(94)66-24-38(78)69-36(17-19-102-64)54(92)73-43/h8-9,12-13,23,26-30,34-37,43-48,65,86H,10-11,14-22,24-25,62,64H2,1-7H3,(H2,63,87)(H,66,94)(H,67,79)(H,68,95)(H,69,78)(H,70,88)(H,71,93)(H,72,89)(H,73,92)(H,74,96)(H,75,91)(H,76,90)(H,80,81)(H,82,83)(H,84,85)(H,98,99)
• InChIKey: OFXMJYCFTWLMQW-UHFFFAOYSA-N
• XLogP: -8.44
• TPSA: 665.52 Ų
• H-Bond Donors: 20
• H-Bond Acceptors: 24
• Rotatable Bonds: 28
• Heavy Atoms: 103
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1463.48
LogP ≤ 5	-8.44
H-Bond Donors ≤ 5	20
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[[4-amino-1-[[18-(4-aminobutyl)-9-(2-aminooxyethyl)-15-[carboxy(methoxy)methyl]-21-(carboxymethyl)-6-(1-carboxypropan-2-yl)-3,24,28,31-tetramethyl-2,5,8,11,14,17,20,23,26,29-decaoxo-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-methylpropanoyl]amino]-5-oxopentanoic acid?

The IUPAC name of 5-[[4-amino-1-[[18-(4-aminobutyl)-9-(2-aminooxyethyl)-15-[carboxy(methoxy)methyl]-21-(carboxymethyl)-6-(1-carboxypropan-2-yl)-3,24,28,31-tetramethyl-2,5,8,11,14,17,20,23,26,29-decaoxo-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-methylpropanoyl]amino]-5-oxopentanoic acid (CID 20734840) is 5-[[4-amino-1-[[18-(4-aminobutyl)-9-(2-aminooxyethyl)-15-[carboxy(methoxy)methyl]-21-(carboxymethyl)-6-(1-carboxypropan-2-yl)-3,24,28,31-tetramethyl-2,5,8,11,14,17,20,23,26,29-decaoxo-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-methylpropanoyl]amino]-5-oxopentanoic acid.

What is the SMILES notation for 5-[[4-amino-1-[[18-(4-aminobutyl)-9-(2-aminooxyethyl)-15-[carboxy(methoxy)methyl]-21-(carboxymethyl)-6-(1-carboxypropan-2-yl)-3,24,28,31-tetramethyl-2,5,8,11,14,17,20,23,26,29-decaoxo-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-methylpropanoyl]amino]-5-oxopentanoic acid?

The canonical SMILES for 5-[[4-amino-1-[[18-(4-aminobutyl)-9-(2-aminooxyethyl)-15-[carboxy(methoxy)methyl]-21-(carboxymethyl)-6-(1-carboxypropan-2-yl)-3,24,28,31-tetramethyl-2,5,8,11,14,17,20,23,26,29-decaoxo-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-methylpropanoyl]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(C)Cc2c[nH]c3ccccc23)C(O)C(N)=O)C(C)OC(=O)C(C)NC(=O)C(C(C)CC(=O)O)NC(=O)C(CCON)NC(=O)CNC1=O.

What is the InChIKey of 5-[[4-amino-1-[[18-(4-aminobutyl)-9-(2-aminooxyethyl)-15-[carboxy(methoxy)methyl]-21-(carboxymethyl)-6-(1-carboxypropan-2-yl)-3,24,28,31-tetramethyl-2,5,8,11,14,17,20,23,26,29-decaoxo-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-methylpropanoyl]amino]-5-oxopentanoic acid?

The InChIKey is OFXMJYCFTWLMQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H90N16O26/c1-26(21-41(82)83)43-57(95)68-29(4)61(100)103-30(5)44(74-58(96)45(47(86)49(63)87)75-53(91)35(15-16-40(80)81)70-50(88)27(2)20-31-23-65-33-13-9-8-12-32(31)33)59(97)77(6)25-39(79)67-28(3)51(89)72-37(22-42(84)85)55(93)71-34(14-10-11-18-62)52(90)76-46(48(101-7)60(98)99)56(94)66-24-38(78)69-36(17-19-102-64)54(92)73-43/h8-9,12-13,23,26-30,34-37,43-48,65,86H,10-11,14-22,24-25,62,64H2,1-7H3,(H2,63,87)(H,66,94)(H,67,79)(H,68,95)(H,69,78)(H,70,88)(H,71,93)(H,72,89)(H,73,92)(H,74,96)(H,75,91)(H,76,90)(H,80,81)(H,82,83)(H,84,85)(H,98,99).

What are the key properties of 5-[[4-amino-1-[[18-(4-aminobutyl)-9-(2-aminooxyethyl)-15-[carboxy(methoxy)methyl]-21-(carboxymethyl)-6-(1-carboxypropan-2-yl)-3,24,28,31-tetramethyl-2,5,8,11,14,17,20,23,26,29-decaoxo-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-methylpropanoyl]amino]-5-oxopentanoic acid?

5-[[4-amino-1-[[18-(4-aminobutyl)-9-(2-aminooxyethyl)-15-[carboxy(methoxy)methyl]-21-(carboxymethyl)-6-(1-carboxypropan-2-yl)-3,24,28,31-tetramethyl-2,5,8,11,14,17,20,23,26,29-decaoxo-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-methylpropanoyl]amino]-5-oxopentanoic acid has a molecular weight of 1463.48 g/mol, XLogP of -8.44, 28 rotatable bonds, 20 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[4-amino-1-[[18-(4-aminobutyl)-9-(2-aminooxyethyl)-15-[carboxy(methoxy)methyl]-21-(carboxymethyl)-6-(1-carboxypropan-2-yl)-3,24,28,31-tetramethyl-2,5,8,11,14,17,20,23,26,29-decaoxo-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-methylpropanoyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 20734840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).