3-[30-[[4-amino-2-[[4-amino-2-[[2-(decanoylamino)-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxy-4-oxobutanoyl]amino]-18-(4-aminobutyl)-9-(2-amino-2-oxoethyl)-3-butan-2-yl-15-[carboxy(methoxy)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-6-yl]butanoic acid

C72H110N18O26 — CID 59669708

About 3-[30-[[4-amino-2-[[4-amino-2-[[2-(decanoylamino)-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxy-4-oxobutanoyl]amino]-18-(4-aminobutyl)-9-(2-amino-2-oxoethyl)-3-butan-2-yl-15-[carboxy(methoxy)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-6-yl]butanoic acid

3-[30-[[4-amino-2-[[4-amino-2-[[2-(decanoylamino)-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxy-4-oxobutanoyl]amino]-18-(4-aminobutyl)-9-(2-amino-2-oxoethyl)-3-butan-2-yl-15-[carboxy(methoxy)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-6-yl]butanoic acid (PubChem CID 59669708) has the molecular formula C72H110N18O26 and a molecular weight of 1643.77 g/mol. Its IUPAC name is 3-[30-[[4-amino-2-[[4-amino-2-[[2-(decanoylamino)-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxy-4-oxobutanoyl]amino]-18-(4-aminobutyl)-9-(2-amino-2-oxoethyl)-3-butan-2-yl-15-[carboxy(methoxy)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-6-yl]butanoic acid.

Molecular Properties

• Compound Name: 3-[30-[[4-amino-2-[[4-amino-2-[[2-(decanoylamino)-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxy-4-oxobutanoyl]amino]-18-(4-aminobutyl)-9-(2-amino-2-oxoethyl)-3-butan-2-yl-15-[carboxy(methoxy)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-6-yl]butanoic acid
• PubChem CID: 59669708
• Molecular Formula: C72H110N18O26
• Molecular Weight: 1643.77 g/mol
• Exact Mass: 1642.78
• IUPAC Name: 3-[30-[[4-amino-2-[[4-amino-2-[[2-(decanoylamino)-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxy-4-oxobutanoyl]amino]-18-(4-aminobutyl)-9-(2-amino-2-oxoethyl)-3-butan-2-yl-15-[carboxy(methoxy)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-6-yl]butanoic acid
• SMILES: CCCCCCCCCC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(CC(N)=O)C(=O)NC(C(=O)NC1C(=O)N(C)CC(=O)NC(C)C(=O)NC(CC(=O)O)C(=O)NC(CCCCN)C(=O)NC(C(OC)C(=O)O)C(=O)NCC(=O)NC(CC(N)=O)C(=O)NC(C(C)CC(=O)O)C(=O)NC(C(C)CC)C(=O)OC1C)C(O)C(N)=O
• InChI: InChI=1S/C72H110N18O26/c1-9-11-12-13-14-15-16-24-48(93)80-42(27-38-31-77-40-22-18-17-21-39(38)40)63(104)84-44(29-47(75)92)66(107)88-56(58(100)60(76)101)69(110)87-55-37(6)116-72(114)54(34(3)10-2)86-68(109)53(35(4)26-51(96)97)85-65(106)43(28-46(74)91)81-49(94)32-78-67(108)57(59(115-8)71(112)113)89-62(103)41(23-19-20-25-73)82-64(105)45(30-52(98)99)83-61(102)36(5)79-50(95)33-90(7)70(55)111/h17-18,21-22,31,34-37,41-45,53-59,77,100H,9-16,19-20,23-30,32-33,73H2,1-8H3,(H2,74,91)(H2,75,92)(H2,76,101)(H,78,108)(H,79,95)(H,80,93)(H,81,94)(H,82,105)(H,83,102)(H,84,104)(H,85,106)(H,86,109)(H,87,110)(H,88,107)(H,89,103)(H,96,97)(H,98,99)(H,112,113)
• InChIKey: GLRDBVZTVAXVEQ-UHFFFAOYSA-N
• XLogP: -6.82
• TPSA: 708.25 Ų
• H-Bond Donors: 21
• H-Bond Acceptors: 24
• Rotatable Bonds: 37
• Heavy Atoms: 116
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1643.77
LogP ≤ 5	-6.82
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 3-[30-[[4-amino-2-[[4-amino-2-[[2-(decanoylamino)-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxy-4-oxobutanoyl]amino]-18-(4-aminobutyl)-9-(2-amino-2-oxoethyl)-3-butan-2-yl-15-[carboxy(methoxy)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-6-yl]butanoic acid?

The IUPAC name of 3-[30-[[4-amino-2-[[4-amino-2-[[2-(decanoylamino)-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxy-4-oxobutanoyl]amino]-18-(4-aminobutyl)-9-(2-amino-2-oxoethyl)-3-butan-2-yl-15-[carboxy(methoxy)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-6-yl]butanoic acid (CID 59669708) is 3-[30-[[4-amino-2-[[4-amino-2-[[2-(decanoylamino)-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxy-4-oxobutanoyl]amino]-18-(4-aminobutyl)-9-(2-amino-2-oxoethyl)-3-butan-2-yl-15-[carboxy(methoxy)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-6-yl]butanoic acid.

What is the SMILES notation for 3-[30-[[4-amino-2-[[4-amino-2-[[2-(decanoylamino)-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxy-4-oxobutanoyl]amino]-18-(4-aminobutyl)-9-(2-amino-2-oxoethyl)-3-butan-2-yl-15-[carboxy(methoxy)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-6-yl]butanoic acid?

The canonical SMILES for 3-[30-[[4-amino-2-[[4-amino-2-[[2-(decanoylamino)-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxy-4-oxobutanoyl]amino]-18-(4-aminobutyl)-9-(2-amino-2-oxoethyl)-3-butan-2-yl-15-[carboxy(methoxy)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-6-yl]butanoic acid is CCCCCCCCCC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(CC(N)=O)C(=O)NC(C(=O)NC1C(=O)N(C)CC(=O)NC(C)C(=O)NC(CC(=O)O)C(=O)NC(CCCCN)C(=O)NC(C(OC)C(=O)O)C(=O)NCC(=O)NC(CC(N)=O)C(=O)NC(C(C)CC(=O)O)C(=O)NC(C(C)CC)C(=O)OC1C)C(O)C(N)=O.

What is the InChIKey of 3-[30-[[4-amino-2-[[4-amino-2-[[2-(decanoylamino)-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxy-4-oxobutanoyl]amino]-18-(4-aminobutyl)-9-(2-amino-2-oxoethyl)-3-butan-2-yl-15-[carboxy(methoxy)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-6-yl]butanoic acid?

The InChIKey is GLRDBVZTVAXVEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H110N18O26/c1-9-11-12-13-14-15-16-24-48(93)80-42(27-38-31-77-40-22-18-17-21-39(38)40)63(104)84-44(29-47(75)92)66(107)88-56(58(100)60(76)101)69(110)87-55-37(6)116-72(114)54(34(3)10-2)86-68(109)53(35(4)26-51(96)97)85-65(106)43(28-46(74)91)81-49(94)32-78-67(108)57(59(115-8)71(112)113)89-62(103)41(23-19-20-25-73)82-64(105)45(30-52(98)99)83-61(102)36(5)79-50(95)33-90(7)70(55)111/h17-18,21-22,31,34-37,41-45,53-59,77,100H,9-16,19-20,23-30,32-33,73H2,1-8H3,(H2,74,91)(H2,75,92)(H2,76,101)(H,78,108)(H,79,95)(H,80,93)(H,81,94)(H,82,105)(H,83,102)(H,84,104)(H,85,106)(H,86,109)(H,87,110)(H,88,107)(H,89,103)(H,96,97)(H,98,99)(H,112,113).

What are the key properties of 3-[30-[[4-amino-2-[[4-amino-2-[[2-(decanoylamino)-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxy-4-oxobutanoyl]amino]-18-(4-aminobutyl)-9-(2-amino-2-oxoethyl)-3-butan-2-yl-15-[carboxy(methoxy)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-6-yl]butanoic acid?

3-[30-[[4-amino-2-[[4-amino-2-[[2-(decanoylamino)-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxy-4-oxobutanoyl]amino]-18-(4-aminobutyl)-9-(2-amino-2-oxoethyl)-3-butan-2-yl-15-[carboxy(methoxy)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-6-yl]butanoic acid has a molecular weight of 1643.77 g/mol, XLogP of -6.82, 37 rotatable bonds, 21 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[30-[[4-amino-2-[[4-amino-2-[[2-(decanoylamino)-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxy-4-oxobutanoyl]amino]-18-(4-aminobutyl)-9-(2-amino-2-oxoethyl)-3-butan-2-yl-15-[carboxy(methoxy)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-6-yl]butanoic acid is sourced from PubChem (CID 59669708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).