3-[[4-amino-2-[[3-(1H-indol-3-yl)-2-(8-methyldecanoylamino)propanoyl]amino]-4-oxobutanoyl]amino]-4-[[9-(2-amino-2-oxoethyl)-24-(3-aminopropyl)-3-butan-2-yl-15-[carboxy(methoxy)methyl]-21-(carboxymethyl)-6-(1-carboxypropan-2-yl)-18,31-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]-4-oxobutanoic acid

C71H107N17O26 — CID 59669576

About 3-[[4-amino-2-[[3-(1H-indol-3-yl)-2-(8-methyldecanoylamino)propanoyl]amino]-4-oxobutanoyl]amino]-4-[[9-(2-amino-2-oxoethyl)-24-(3-aminopropyl)-3-butan-2-yl-15-[carboxy(methoxy)methyl]-21-(carboxymethyl)-6-(1-carboxypropan-2-yl)-18,31-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]-4-oxobutanoic acid

3-[[4-amino-2-[[3-(1H-indol-3-yl)-2-(8-methyldecanoylamino)propanoyl]amino]-4-oxobutanoyl]amino]-4-[[9-(2-amino-2-oxoethyl)-24-(3-aminopropyl)-3-butan-2-yl-15-[carboxy(methoxy)methyl]-21-(carboxymethyl)-6-(1-carboxypropan-2-yl)-18,31-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]-4-oxobutanoic acid (PubChem CID 59669576) has the molecular formula C71H107N17O26 and a molecular weight of 1614.73 g/mol. Its IUPAC name is 3-[[4-amino-2-[[3-(1H-indol-3-yl)-2-(8-methyldecanoylamino)propanoyl]amino]-4-oxobutanoyl]amino]-4-[[9-(2-amino-2-oxoethyl)-24-(3-aminopropyl)-3-butan-2-yl-15-[carboxy(methoxy)methyl]-21-(carboxymethyl)-6-(1-carboxypropan-2-yl)-18,31-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]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 3-[[4-amino-2-[[3-(1H-indol-3-yl)-2-(8-methyldecanoylamino)propanoyl]amino]-4-oxobutanoyl]amino]-4-[[9-(2-amino-2-oxoethyl)-24-(3-aminopropyl)-3-butan-2-yl-15-[carboxy(methoxy)methyl]-21-(carboxymethyl)-6-(1-carboxypropan-2-yl)-18,31-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]-4-oxobutanoic acid
• PubChem CID: 59669576
• Molecular Formula: C71H107N17O26
• Molecular Weight: 1614.73 g/mol
• Exact Mass: 1613.76
• IUPAC Name: 3-[[4-amino-2-[[3-(1H-indol-3-yl)-2-(8-methyldecanoylamino)propanoyl]amino]-4-oxobutanoyl]amino]-4-[[9-(2-amino-2-oxoethyl)-24-(3-aminopropyl)-3-butan-2-yl-15-[carboxy(methoxy)methyl]-21-(carboxymethyl)-6-(1-carboxypropan-2-yl)-18,31-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]-4-oxobutanoic acid
• SMILES: CCC(C)CCCCCCC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(CC(N)=O)C(=O)NC(CC(=O)O)C(=O)NC1C(=O)NCC(=O)NC(CCCN)C(=O)NC(CC(=O)O)C(=O)NC(C)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
• InChI: InChI=1S/C71H107N17O26/c1-9-33(3)18-13-11-12-14-22-49(91)80-42(25-38-30-75-40-20-16-15-19-39(38)40)63(103)82-44(27-48(74)90)64(104)84-46(29-54(98)99)66(106)87-57-37(7)114-71(112)56(34(4)10-2)86-69(109)55(35(5)24-52(94)95)85-65(105)43(26-47(73)89)81-51(93)32-77-68(108)58(59(113-8)70(110)111)88-60(100)36(6)78-62(102)45(28-53(96)97)83-61(101)41(21-17-23-72)79-50(92)31-76-67(57)107/h15-16,19-20,30,33-37,41-46,55-59,75H,9-14,17-18,21-29,31-32,72H2,1-8H3,(H2,73,89)(H2,74,90)(H,76,107)(H,77,108)(H,78,102)(H,79,92)(H,80,91)(H,81,93)(H,82,103)(H,83,101)(H,84,104)(H,85,105)(H,86,109)(H,87,106)(H,88,100)(H,94,95)(H,96,97)(H,98,99)(H,110,111)
• InChIKey: LKZPOYGTCYZDAX-UHFFFAOYSA-N
• XLogP: -5.68
• TPSA: 691.02 Ų
• H-Bond Donors: 21
• H-Bond Acceptors: 23
• Rotatable Bonds: 36
• Heavy Atoms: 114
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1614.73
LogP ≤ 5	-5.68
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 3-[[4-amino-2-[[3-(1H-indol-3-yl)-2-(8-methyldecanoylamino)propanoyl]amino]-4-oxobutanoyl]amino]-4-[[9-(2-amino-2-oxoethyl)-24-(3-aminopropyl)-3-butan-2-yl-15-[carboxy(methoxy)methyl]-21-(carboxymethyl)-6-(1-carboxypropan-2-yl)-18,31-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]-4-oxobutanoic acid?

The IUPAC name of 3-[[4-amino-2-[[3-(1H-indol-3-yl)-2-(8-methyldecanoylamino)propanoyl]amino]-4-oxobutanoyl]amino]-4-[[9-(2-amino-2-oxoethyl)-24-(3-aminopropyl)-3-butan-2-yl-15-[carboxy(methoxy)methyl]-21-(carboxymethyl)-6-(1-carboxypropan-2-yl)-18,31-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]-4-oxobutanoic acid (CID 59669576) is 3-[[4-amino-2-[[3-(1H-indol-3-yl)-2-(8-methyldecanoylamino)propanoyl]amino]-4-oxobutanoyl]amino]-4-[[9-(2-amino-2-oxoethyl)-24-(3-aminopropyl)-3-butan-2-yl-15-[carboxy(methoxy)methyl]-21-(carboxymethyl)-6-(1-carboxypropan-2-yl)-18,31-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]-4-oxobutanoic acid.

What is the SMILES notation for 3-[[4-amino-2-[[3-(1H-indol-3-yl)-2-(8-methyldecanoylamino)propanoyl]amino]-4-oxobutanoyl]amino]-4-[[9-(2-amino-2-oxoethyl)-24-(3-aminopropyl)-3-butan-2-yl-15-[carboxy(methoxy)methyl]-21-(carboxymethyl)-6-(1-carboxypropan-2-yl)-18,31-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]-4-oxobutanoic acid?

The canonical SMILES for 3-[[4-amino-2-[[3-(1H-indol-3-yl)-2-(8-methyldecanoylamino)propanoyl]amino]-4-oxobutanoyl]amino]-4-[[9-(2-amino-2-oxoethyl)-24-(3-aminopropyl)-3-butan-2-yl-15-[carboxy(methoxy)methyl]-21-(carboxymethyl)-6-(1-carboxypropan-2-yl)-18,31-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]-4-oxobutanoic acid is CCC(C)CCCCCCC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(CC(N)=O)C(=O)NC(CC(=O)O)C(=O)NC1C(=O)NCC(=O)NC(CCCN)C(=O)NC(CC(=O)O)C(=O)NC(C)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.

What is the InChIKey of 3-[[4-amino-2-[[3-(1H-indol-3-yl)-2-(8-methyldecanoylamino)propanoyl]amino]-4-oxobutanoyl]amino]-4-[[9-(2-amino-2-oxoethyl)-24-(3-aminopropyl)-3-butan-2-yl-15-[carboxy(methoxy)methyl]-21-(carboxymethyl)-6-(1-carboxypropan-2-yl)-18,31-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]-4-oxobutanoic acid?

The InChIKey is LKZPOYGTCYZDAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C71H107N17O26/c1-9-33(3)18-13-11-12-14-22-49(91)80-42(25-38-30-75-40-20-16-15-19-39(38)40)63(103)82-44(27-48(74)90)64(104)84-46(29-54(98)99)66(106)87-57-37(7)114-71(112)56(34(4)10-2)86-69(109)55(35(5)24-52(94)95)85-65(105)43(26-47(73)89)81-51(93)32-77-68(108)58(59(113-8)70(110)111)88-60(100)36(6)78-62(102)45(28-53(96)97)83-61(101)41(21-17-23-72)79-50(92)31-76-67(57)107/h15-16,19-20,30,33-37,41-46,55-59,75H,9-14,17-18,21-29,31-32,72H2,1-8H3,(H2,73,89)(H2,74,90)(H,76,107)(H,77,108)(H,78,102)(H,79,92)(H,80,91)(H,81,93)(H,82,103)(H,83,101)(H,84,104)(H,85,105)(H,86,109)(H,87,106)(H,88,100)(H,94,95)(H,96,97)(H,98,99)(H,110,111).

What are the key properties of 3-[[4-amino-2-[[3-(1H-indol-3-yl)-2-(8-methyldecanoylamino)propanoyl]amino]-4-oxobutanoyl]amino]-4-[[9-(2-amino-2-oxoethyl)-24-(3-aminopropyl)-3-butan-2-yl-15-[carboxy(methoxy)methyl]-21-(carboxymethyl)-6-(1-carboxypropan-2-yl)-18,31-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]-4-oxobutanoic acid?

3-[[4-amino-2-[[3-(1H-indol-3-yl)-2-(8-methyldecanoylamino)propanoyl]amino]-4-oxobutanoyl]amino]-4-[[9-(2-amino-2-oxoethyl)-24-(3-aminopropyl)-3-butan-2-yl-15-[carboxy(methoxy)methyl]-21-(carboxymethyl)-6-(1-carboxypropan-2-yl)-18,31-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]-4-oxobutanoic acid has a molecular weight of 1614.73 g/mol, XLogP of -5.68, 36 rotatable bonds, 21 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-amino-2-[[3-(1H-indol-3-yl)-2-(8-methyldecanoylamino)propanoyl]amino]-4-oxobutanoyl]amino]-4-[[9-(2-amino-2-oxoethyl)-24-(3-aminopropyl)-3-butan-2-yl-15-[carboxy(methoxy)methyl]-21-(carboxymethyl)-6-(1-carboxypropan-2-yl)-18,31-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]-4-oxobutanoic acid is sourced from PubChem (CID 59669576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).