5-[[4-amino-1-[[18-(4-aminobutyl)-9-(2-amino-2-oxoethyl)-3-butan-2-yl-15-[carboxy(methoxy)methyl]-21-(carboxymethyl)-6-(1-carboxypropan-2-yl)-24,31-dimethyl-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-(8-methylnonanoylamino)propanoyl]amino]-5-oxopentanoic acid

C72H109N17O27 — CID 59669447

About 5-[[4-amino-1-[[18-(4-aminobutyl)-9-(2-amino-2-oxoethyl)-3-butan-2-yl-15-[carboxy(methoxy)methyl]-21-(carboxymethyl)-6-(1-carboxypropan-2-yl)-24,31-dimethyl-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-(8-methylnonanoylamino)propanoyl]amino]-5-oxopentanoic acid

5-[[4-amino-1-[[18-(4-aminobutyl)-9-(2-amino-2-oxoethyl)-3-butan-2-yl-15-[carboxy(methoxy)methyl]-21-(carboxymethyl)-6-(1-carboxypropan-2-yl)-24,31-dimethyl-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-(8-methylnonanoylamino)propanoyl]amino]-5-oxopentanoic acid (PubChem CID 59669447) has the molecular formula C72H109N17O27 and a molecular weight of 1644.76 g/mol. Its IUPAC name is 5-[[4-amino-1-[[18-(4-aminobutyl)-9-(2-amino-2-oxoethyl)-3-butan-2-yl-15-[carboxy(methoxy)methyl]-21-(carboxymethyl)-6-(1-carboxypropan-2-yl)-24,31-dimethyl-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-(8-methylnonanoylamino)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-15-[carboxy(methoxy)methyl]-21-(carboxymethyl)-6-(1-carboxypropan-2-yl)-24,31-dimethyl-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-(8-methylnonanoylamino)propanoyl]amino]-5-oxopentanoic acid
• PubChem CID: 59669447
• Molecular Formula: C72H109N17O27
• Molecular Weight: 1644.76 g/mol
• Exact Mass: 1643.77
• IUPAC Name: 5-[[4-amino-1-[[18-(4-aminobutyl)-9-(2-amino-2-oxoethyl)-3-butan-2-yl-15-[carboxy(methoxy)methyl]-21-(carboxymethyl)-6-(1-carboxypropan-2-yl)-24,31-dimethyl-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-(8-methylnonanoylamino)propanoyl]amino]-5-oxopentanoic acid
• SMILES: CCC(C)C1NC(=O)C(C(C)CC(=O)O)NC(=O)C(CC(N)=O)NC(=O)CNC(=O)C(C(OC)C(=O)O)NC(=O)C(CCCCN)NC(=O)C(CC(=O)O)NC(=O)C(C)NC(=O)CNC(=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)OC1=O
• InChI: InChI=1S/C72H109N17O27/c1-9-34(4)54-72(114)116-37(7)55(87-70(111)56(58(100)60(75)101)88-63(104)42(23-24-50(94)95)83-64(105)43(27-38-30-76-40-20-15-14-19-39(38)40)80-47(91)22-13-11-10-12-18-33(2)3)67(108)77-31-48(92)79-36(6)61(102)84-45(29-52(98)99)65(106)82-41(21-16-17-25-73)62(103)89-57(59(115-8)71(112)113)68(109)78-32-49(93)81-44(28-46(74)90)66(107)85-53(69(110)86-54)35(5)26-51(96)97/h14-15,19-20,30,33-37,41-45,53-59,76,100H,9-13,16-18,21-29,31-32,73H2,1-8H3,(H2,74,90)(H2,75,101)(H,77,108)(H,78,109)(H,79,92)(H,80,91)(H,81,93)(H,82,106)(H,83,105)(H,84,102)(H,85,107)(H,86,110)(H,87,111)(H,88,104)(H,89,103)(H,94,95)(H,96,97)(H,98,99)(H,112,113)
• InChIKey: NBFHVPCAPHGKMR-UHFFFAOYSA-N
• XLogP: -6.32
• TPSA: 711.25 Ų
• H-Bond Donors: 22
• H-Bond Acceptors: 24
• Rotatable Bonds: 37
• Heavy Atoms: 116
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1644.76
LogP ≤ 5	-6.32
H-Bond Donors ≤ 5	22
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)-9-(2-amino-2-oxoethyl)-3-butan-2-yl-15-[carboxy(methoxy)methyl]-21-(carboxymethyl)-6-(1-carboxypropan-2-yl)-24,31-dimethyl-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-(8-methylnonanoylamino)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-15-[carboxy(methoxy)methyl]-21-(carboxymethyl)-6-(1-carboxypropan-2-yl)-24,31-dimethyl-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-(8-methylnonanoylamino)propanoyl]amino]-5-oxopentanoic acid (CID 59669447) is 5-[[4-amino-1-[[18-(4-aminobutyl)-9-(2-amino-2-oxoethyl)-3-butan-2-yl-15-[carboxy(methoxy)methyl]-21-(carboxymethyl)-6-(1-carboxypropan-2-yl)-24,31-dimethyl-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-(8-methylnonanoylamino)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-15-[carboxy(methoxy)methyl]-21-(carboxymethyl)-6-(1-carboxypropan-2-yl)-24,31-dimethyl-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-(8-methylnonanoylamino)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-15-[carboxy(methoxy)methyl]-21-(carboxymethyl)-6-(1-carboxypropan-2-yl)-24,31-dimethyl-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-(8-methylnonanoylamino)propanoyl]amino]-5-oxopentanoic acid is CCC(C)C1NC(=O)C(C(C)CC(=O)O)NC(=O)C(CC(N)=O)NC(=O)CNC(=O)C(C(OC)C(=O)O)NC(=O)C(CCCCN)NC(=O)C(CC(=O)O)NC(=O)C(C)NC(=O)CNC(=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)OC1=O.

What is the InChIKey of 5-[[4-amino-1-[[18-(4-aminobutyl)-9-(2-amino-2-oxoethyl)-3-butan-2-yl-15-[carboxy(methoxy)methyl]-21-(carboxymethyl)-6-(1-carboxypropan-2-yl)-24,31-dimethyl-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-(8-methylnonanoylamino)propanoyl]amino]-5-oxopentanoic acid?

The InChIKey is NBFHVPCAPHGKMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H109N17O27/c1-9-34(4)54-72(114)116-37(7)55(87-70(111)56(58(100)60(75)101)88-63(104)42(23-24-50(94)95)83-64(105)43(27-38-30-76-40-20-15-14-19-39(38)40)80-47(91)22-13-11-10-12-18-33(2)3)67(108)77-31-48(92)79-36(6)61(102)84-45(29-52(98)99)65(106)82-41(21-16-17-25-73)62(103)89-57(59(115-8)71(112)113)68(109)78-32-49(93)81-44(28-46(74)90)66(107)85-53(69(110)86-54)35(5)26-51(96)97/h14-15,19-20,30,33-37,41-45,53-59,76,100H,9-13,16-18,21-29,31-32,73H2,1-8H3,(H2,74,90)(H2,75,101)(H,77,108)(H,78,109)(H,79,92)(H,80,91)(H,81,93)(H,82,106)(H,83,105)(H,84,102)(H,85,107)(H,86,110)(H,87,111)(H,88,104)(H,89,103)(H,94,95)(H,96,97)(H,98,99)(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-15-[carboxy(methoxy)methyl]-21-(carboxymethyl)-6-(1-carboxypropan-2-yl)-24,31-dimethyl-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-(8-methylnonanoylamino)propanoyl]amino]-5-oxopentanoic acid?

5-[[4-amino-1-[[18-(4-aminobutyl)-9-(2-amino-2-oxoethyl)-3-butan-2-yl-15-[carboxy(methoxy)methyl]-21-(carboxymethyl)-6-(1-carboxypropan-2-yl)-24,31-dimethyl-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-(8-methylnonanoylamino)propanoyl]amino]-5-oxopentanoic acid has a molecular weight of 1644.76 g/mol, XLogP of -6.32, 37 rotatable bonds, 22 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-amino-2-oxoethyl)-3-butan-2-yl-15-[carboxy(methoxy)methyl]-21-(carboxymethyl)-6-(1-carboxypropan-2-yl)-24,31-dimethyl-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-(8-methylnonanoylamino)propanoyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 59669447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).