3-[30-[[4-amino-2-[[4-amino-2-[[3-(1H-indol-3-yl)-2-(8-methylnonanoylamino)propanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxy-4-oxobutanoyl]amino]-18-(4-aminobutyl)-9-(2-amino-2-oxoethyl)-15-[carboxy(methoxy)methyl]-21-(carboxymethyl)-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-6-yl]propanoic acid

C70H106N18O26 — CID 59669476

About 3-[30-[[4-amino-2-[[4-amino-2-[[3-(1H-indol-3-yl)-2-(8-methylnonanoylamino)propanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxy-4-oxobutanoyl]amino]-18-(4-aminobutyl)-9-(2-amino-2-oxoethyl)-15-[carboxy(methoxy)methyl]-21-(carboxymethyl)-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-6-yl]propanoic acid

3-[30-[[4-amino-2-[[4-amino-2-[[3-(1H-indol-3-yl)-2-(8-methylnonanoylamino)propanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxy-4-oxobutanoyl]amino]-18-(4-aminobutyl)-9-(2-amino-2-oxoethyl)-15-[carboxy(methoxy)methyl]-21-(carboxymethyl)-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-6-yl]propanoic acid (PubChem CID 59669476) has the molecular formula C70H106N18O26 and a molecular weight of 1615.72 g/mol. Its IUPAC name is 3-[30-[[4-amino-2-[[4-amino-2-[[3-(1H-indol-3-yl)-2-(8-methylnonanoylamino)propanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxy-4-oxobutanoyl]amino]-18-(4-aminobutyl)-9-(2-amino-2-oxoethyl)-15-[carboxy(methoxy)methyl]-21-(carboxymethyl)-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-6-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[30-[[4-amino-2-[[4-amino-2-[[3-(1H-indol-3-yl)-2-(8-methylnonanoylamino)propanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxy-4-oxobutanoyl]amino]-18-(4-aminobutyl)-9-(2-amino-2-oxoethyl)-15-[carboxy(methoxy)methyl]-21-(carboxymethyl)-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-6-yl]propanoic acid
• PubChem CID: 59669476
• Molecular Formula: C70H106N18O26
• Molecular Weight: 1615.72 g/mol
• Exact Mass: 1614.75
• IUPAC Name: 3-[30-[[4-amino-2-[[4-amino-2-[[3-(1H-indol-3-yl)-2-(8-methylnonanoylamino)propanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxy-4-oxobutanoyl]amino]-18-(4-aminobutyl)-9-(2-amino-2-oxoethyl)-15-[carboxy(methoxy)methyl]-21-(carboxymethyl)-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-6-yl]propanoic 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(CC(N)=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(CCC(=O)O)NC(=O)C(CC(N)=O)NC(=O)CNC1=O
• InChI: InChI=1S/C70H106N18O26/c1-32(2)17-11-9-10-12-21-47(91)78-41(25-36-29-75-38-19-14-13-18-37(36)38)62(103)83-43(27-46(73)90)65(106)86-54(56(98)58(74)99)67(108)85-53-35(6)114-70(112)52(33(3)4)84-61(102)40(22-23-50(94)95)81-63(104)42(26-45(72)89)79-48(92)30-76-66(107)55(57(113-8)69(110)111)87-60(101)39(20-15-16-24-71)80-64(105)44(28-51(96)97)82-59(100)34(5)77-49(93)31-88(7)68(53)109/h13-14,18-19,29,32-35,39-44,52-57,75,98H,9-12,15-17,20-28,30-31,71H2,1-8H3,(H2,72,89)(H2,73,90)(H2,74,99)(H,76,107)(H,77,93)(H,78,91)(H,79,92)(H,80,105)(H,81,104)(H,82,100)(H,83,103)(H,84,102)(H,85,108)(H,86,106)(H,87,101)(H,94,95)(H,96,97)(H,110,111)
• InChIKey: VCNQTZNIYFUPEU-UHFFFAOYSA-N
• XLogP: -7.60
• TPSA: 708.25 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	1615.72
LogP ≤ 5	-7.60
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-[[3-(1H-indol-3-yl)-2-(8-methylnonanoylamino)propanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxy-4-oxobutanoyl]amino]-18-(4-aminobutyl)-9-(2-amino-2-oxoethyl)-15-[carboxy(methoxy)methyl]-21-(carboxymethyl)-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-6-yl]propanoic acid?

The IUPAC name of 3-[30-[[4-amino-2-[[4-amino-2-[[3-(1H-indol-3-yl)-2-(8-methylnonanoylamino)propanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxy-4-oxobutanoyl]amino]-18-(4-aminobutyl)-9-(2-amino-2-oxoethyl)-15-[carboxy(methoxy)methyl]-21-(carboxymethyl)-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-6-yl]propanoic acid (CID 59669476) is 3-[30-[[4-amino-2-[[4-amino-2-[[3-(1H-indol-3-yl)-2-(8-methylnonanoylamino)propanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxy-4-oxobutanoyl]amino]-18-(4-aminobutyl)-9-(2-amino-2-oxoethyl)-15-[carboxy(methoxy)methyl]-21-(carboxymethyl)-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-6-yl]propanoic acid.

What is the SMILES notation for 3-[30-[[4-amino-2-[[4-amino-2-[[3-(1H-indol-3-yl)-2-(8-methylnonanoylamino)propanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxy-4-oxobutanoyl]amino]-18-(4-aminobutyl)-9-(2-amino-2-oxoethyl)-15-[carboxy(methoxy)methyl]-21-(carboxymethyl)-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-6-yl]propanoic acid?

The canonical SMILES for 3-[30-[[4-amino-2-[[4-amino-2-[[3-(1H-indol-3-yl)-2-(8-methylnonanoylamino)propanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxy-4-oxobutanoyl]amino]-18-(4-aminobutyl)-9-(2-amino-2-oxoethyl)-15-[carboxy(methoxy)methyl]-21-(carboxymethyl)-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-6-yl]propanoic 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(CC(N)=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(CCC(=O)O)NC(=O)C(CC(N)=O)NC(=O)CNC1=O.

What is the InChIKey of 3-[30-[[4-amino-2-[[4-amino-2-[[3-(1H-indol-3-yl)-2-(8-methylnonanoylamino)propanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxy-4-oxobutanoyl]amino]-18-(4-aminobutyl)-9-(2-amino-2-oxoethyl)-15-[carboxy(methoxy)methyl]-21-(carboxymethyl)-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-6-yl]propanoic acid?

The InChIKey is VCNQTZNIYFUPEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C70H106N18O26/c1-32(2)17-11-9-10-12-21-47(91)78-41(25-36-29-75-38-19-14-13-18-37(36)38)62(103)83-43(27-46(73)90)65(106)86-54(56(98)58(74)99)67(108)85-53-35(6)114-70(112)52(33(3)4)84-61(102)40(22-23-50(94)95)81-63(104)42(26-45(72)89)79-48(92)30-76-66(107)55(57(113-8)69(110)111)87-60(101)39(20-15-16-24-71)80-64(105)44(28-51(96)97)82-59(100)34(5)77-49(93)31-88(7)68(53)109/h13-14,18-19,29,32-35,39-44,52-57,75,98H,9-12,15-17,20-28,30-31,71H2,1-8H3,(H2,72,89)(H2,73,90)(H2,74,99)(H,76,107)(H,77,93)(H,78,91)(H,79,92)(H,80,105)(H,81,104)(H,82,100)(H,83,103)(H,84,102)(H,85,108)(H,86,106)(H,87,101)(H,94,95)(H,96,97)(H,110,111).

What are the key properties of 3-[30-[[4-amino-2-[[4-amino-2-[[3-(1H-indol-3-yl)-2-(8-methylnonanoylamino)propanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxy-4-oxobutanoyl]amino]-18-(4-aminobutyl)-9-(2-amino-2-oxoethyl)-15-[carboxy(methoxy)methyl]-21-(carboxymethyl)-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-6-yl]propanoic acid?

3-[30-[[4-amino-2-[[4-amino-2-[[3-(1H-indol-3-yl)-2-(8-methylnonanoylamino)propanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxy-4-oxobutanoyl]amino]-18-(4-aminobutyl)-9-(2-amino-2-oxoethyl)-15-[carboxy(methoxy)methyl]-21-(carboxymethyl)-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-6-yl]propanoic acid has a molecular weight of 1615.72 g/mol, XLogP of -7.60, 35 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-[[3-(1H-indol-3-yl)-2-(8-methylnonanoylamino)propanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxy-4-oxobutanoyl]amino]-18-(4-aminobutyl)-9-(2-amino-2-oxoethyl)-15-[carboxy(methoxy)methyl]-21-(carboxymethyl)-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-6-yl]propanoic acid is sourced from PubChem (CID 59669476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).