5-[[4-amino-1-[[18-(4-aminobutyl)-9-(2-amino-2-oxoethyl)-3-butan-2-yl-6-(2-carboxyethyl)-15-[carboxy(hydroxy)methyl]-21-(carboxymethyl)-24,28,31-trimethyl-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]-1,4-dioxobutan-2-yl]amino]-4-[[3-(1H-indol-3-yl)-2-(8-methyldecanoylamino)propanoyl]amino]-5-oxopentanoic acid

C72H109N17O26 — CID 59669658

About 5-[[4-amino-1-[[18-(4-aminobutyl)-9-(2-amino-2-oxoethyl)-3-butan-2-yl-6-(2-carboxyethyl)-15-[carboxy(hydroxy)methyl]-21-(carboxymethyl)-24,28,31-trimethyl-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]-1,4-dioxobutan-2-yl]amino]-4-[[3-(1H-indol-3-yl)-2-(8-methyldecanoylamino)propanoyl]amino]-5-oxopentanoic acid

5-[[4-amino-1-[[18-(4-aminobutyl)-9-(2-amino-2-oxoethyl)-3-butan-2-yl-6-(2-carboxyethyl)-15-[carboxy(hydroxy)methyl]-21-(carboxymethyl)-24,28,31-trimethyl-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]-1,4-dioxobutan-2-yl]amino]-4-[[3-(1H-indol-3-yl)-2-(8-methyldecanoylamino)propanoyl]amino]-5-oxopentanoic acid (PubChem CID 59669658) has the molecular formula C72H109N17O26 and a molecular weight of 1628.76 g/mol. Its IUPAC name is 5-[[4-amino-1-[[18-(4-aminobutyl)-9-(2-amino-2-oxoethyl)-3-butan-2-yl-6-(2-carboxyethyl)-15-[carboxy(hydroxy)methyl]-21-(carboxymethyl)-24,28,31-trimethyl-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]-1,4-dioxobutan-2-yl]amino]-4-[[3-(1H-indol-3-yl)-2-(8-methyldecanoylamino)propanoyl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 5-[[4-amino-1-[[18-(4-aminobutyl)-9-(2-amino-2-oxoethyl)-3-butan-2-yl-6-(2-carboxyethyl)-15-[carboxy(hydroxy)methyl]-21-(carboxymethyl)-24,28,31-trimethyl-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]-1,4-dioxobutan-2-yl]amino]-4-[[3-(1H-indol-3-yl)-2-(8-methyldecanoylamino)propanoyl]amino]-5-oxopentanoic acid
• PubChem CID: 59669658
• Molecular Formula: C72H109N17O26
• Molecular Weight: 1628.76 g/mol
• Exact Mass: 1627.77
• IUPAC Name: 5-[[4-amino-1-[[18-(4-aminobutyl)-9-(2-amino-2-oxoethyl)-3-butan-2-yl-6-(2-carboxyethyl)-15-[carboxy(hydroxy)methyl]-21-(carboxymethyl)-24,28,31-trimethyl-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]-1,4-dioxobutan-2-yl]amino]-4-[[3-(1H-indol-3-yl)-2-(8-methyldecanoylamino)propanoyl]amino]-5-oxopentanoic acid
• SMILES: CCC(C)CCCCCCC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(CCC(=O)O)C(=O)NC(CC(N)=O)C(=O)NC1C(=O)N(C)CC(=O)NC(C)C(=O)NC(CC(=O)O)C(=O)NC(CCCCN)C(=O)NC(C(O)C(=O)O)C(=O)NCC(=O)NC(CC(N)=O)C(=O)NC(CCC(=O)O)C(=O)NC(C(C)CC)C(=O)OC1C
• InChI: InChI=1S/C72H109N17O26/c1-8-35(3)18-12-10-11-13-22-51(92)79-45(28-39-32-76-41-20-15-14-19-40(39)41)65(106)82-43(23-25-54(95)96)62(103)85-47(30-50(75)91)68(109)87-58-38(6)115-72(114)57(36(4)9-2)86-64(105)44(24-26-55(97)98)83-66(107)46(29-49(74)90)80-52(93)33-77-69(110)59(60(101)71(112)113)88-63(104)42(21-16-17-27-73)81-67(108)48(31-56(99)100)84-61(102)37(5)78-53(94)34-89(7)70(58)111/h14-15,19-20,32,35-38,42-48,57-60,76,101H,8-13,16-18,21-31,33-34,73H2,1-7H3,(H2,74,90)(H2,75,91)(H,77,110)(H,78,94)(H,79,92)(H,80,93)(H,81,108)(H,82,106)(H,83,107)(H,84,102)(H,85,103)(H,86,105)(H,87,109)(H,88,104)(H,95,96)(H,97,98)(H,99,100)(H,112,113)
• InChIKey: YJELKMKOEUUGFH-UHFFFAOYSA-N
• XLogP: -5.45
• TPSA: 693.23 Ų
• H-Bond Donors: 21
• H-Bond Acceptors: 23
• Rotatable Bonds: 37
• Heavy Atoms: 115
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1628.76
LogP ≤ 5	-5.45
H-Bond Donors ≤ 5	21
H-Bond Acceptors ≤ 10	23

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)-9-(2-amino-2-oxoethyl)-3-butan-2-yl-6-(2-carboxyethyl)-15-[carboxy(hydroxy)methyl]-21-(carboxymethyl)-24,28,31-trimethyl-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]-1,4-dioxobutan-2-yl]amino]-4-[[3-(1H-indol-3-yl)-2-(8-methyldecanoylamino)propanoyl]amino]-5-oxopentanoic acid?

The IUPAC name of 5-[[4-amino-1-[[18-(4-aminobutyl)-9-(2-amino-2-oxoethyl)-3-butan-2-yl-6-(2-carboxyethyl)-15-[carboxy(hydroxy)methyl]-21-(carboxymethyl)-24,28,31-trimethyl-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]-1,4-dioxobutan-2-yl]amino]-4-[[3-(1H-indol-3-yl)-2-(8-methyldecanoylamino)propanoyl]amino]-5-oxopentanoic acid (CID 59669658) is 5-[[4-amino-1-[[18-(4-aminobutyl)-9-(2-amino-2-oxoethyl)-3-butan-2-yl-6-(2-carboxyethyl)-15-[carboxy(hydroxy)methyl]-21-(carboxymethyl)-24,28,31-trimethyl-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]-1,4-dioxobutan-2-yl]amino]-4-[[3-(1H-indol-3-yl)-2-(8-methyldecanoylamino)propanoyl]amino]-5-oxopentanoic acid.

What is the SMILES notation for 5-[[4-amino-1-[[18-(4-aminobutyl)-9-(2-amino-2-oxoethyl)-3-butan-2-yl-6-(2-carboxyethyl)-15-[carboxy(hydroxy)methyl]-21-(carboxymethyl)-24,28,31-trimethyl-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]-1,4-dioxobutan-2-yl]amino]-4-[[3-(1H-indol-3-yl)-2-(8-methyldecanoylamino)propanoyl]amino]-5-oxopentanoic acid?

The canonical SMILES for 5-[[4-amino-1-[[18-(4-aminobutyl)-9-(2-amino-2-oxoethyl)-3-butan-2-yl-6-(2-carboxyethyl)-15-[carboxy(hydroxy)methyl]-21-(carboxymethyl)-24,28,31-trimethyl-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]-1,4-dioxobutan-2-yl]amino]-4-[[3-(1H-indol-3-yl)-2-(8-methyldecanoylamino)propanoyl]amino]-5-oxopentanoic acid is CCC(C)CCCCCCC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(CCC(=O)O)C(=O)NC(CC(N)=O)C(=O)NC1C(=O)N(C)CC(=O)NC(C)C(=O)NC(CC(=O)O)C(=O)NC(CCCCN)C(=O)NC(C(O)C(=O)O)C(=O)NCC(=O)NC(CC(N)=O)C(=O)NC(CCC(=O)O)C(=O)NC(C(C)CC)C(=O)OC1C.

What is the InChIKey of 5-[[4-amino-1-[[18-(4-aminobutyl)-9-(2-amino-2-oxoethyl)-3-butan-2-yl-6-(2-carboxyethyl)-15-[carboxy(hydroxy)methyl]-21-(carboxymethyl)-24,28,31-trimethyl-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]-1,4-dioxobutan-2-yl]amino]-4-[[3-(1H-indol-3-yl)-2-(8-methyldecanoylamino)propanoyl]amino]-5-oxopentanoic acid?

The InChIKey is YJELKMKOEUUGFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H109N17O26/c1-8-35(3)18-12-10-11-13-22-51(92)79-45(28-39-32-76-41-20-15-14-19-40(39)41)65(106)82-43(23-25-54(95)96)62(103)85-47(30-50(75)91)68(109)87-58-38(6)115-72(114)57(36(4)9-2)86-64(105)44(24-26-55(97)98)83-66(107)46(29-49(74)90)80-52(93)33-77-69(110)59(60(101)71(112)113)88-63(104)42(21-16-17-27-73)81-67(108)48(31-56(99)100)84-61(102)37(5)78-53(94)34-89(7)70(58)111/h14-15,19-20,32,35-38,42-48,57-60,76,101H,8-13,16-18,21-31,33-34,73H2,1-7H3,(H2,74,90)(H2,75,91)(H,77,110)(H,78,94)(H,79,92)(H,80,93)(H,81,108)(H,82,106)(H,83,107)(H,84,102)(H,85,103)(H,86,105)(H,87,109)(H,88,104)(H,95,96)(H,97,98)(H,99,100)(H,112,113).

What are the key properties of 5-[[4-amino-1-[[18-(4-aminobutyl)-9-(2-amino-2-oxoethyl)-3-butan-2-yl-6-(2-carboxyethyl)-15-[carboxy(hydroxy)methyl]-21-(carboxymethyl)-24,28,31-trimethyl-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]-1,4-dioxobutan-2-yl]amino]-4-[[3-(1H-indol-3-yl)-2-(8-methyldecanoylamino)propanoyl]amino]-5-oxopentanoic acid?

5-[[4-amino-1-[[18-(4-aminobutyl)-9-(2-amino-2-oxoethyl)-3-butan-2-yl-6-(2-carboxyethyl)-15-[carboxy(hydroxy)methyl]-21-(carboxymethyl)-24,28,31-trimethyl-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]-1,4-dioxobutan-2-yl]amino]-4-[[3-(1H-indol-3-yl)-2-(8-methyldecanoylamino)propanoyl]amino]-5-oxopentanoic acid has a molecular weight of 1628.76 g/mol, XLogP of -5.45, 37 rotatable bonds, 21 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[4-amino-1-[[18-(4-aminobutyl)-9-(2-amino-2-oxoethyl)-3-butan-2-yl-6-(2-carboxyethyl)-15-[carboxy(hydroxy)methyl]-21-(carboxymethyl)-24,28,31-trimethyl-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]-1,4-dioxobutan-2-yl]amino]-4-[[3-(1H-indol-3-yl)-2-(8-methyldecanoylamino)propanoyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 59669658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).