5-[[4-amino-1-[[9,18-bis(2-amino-2-oxoethyl)-15-[carboxy(methoxy)methyl]-21-(carboxymethyl)-6-(1-carboxypropan-2-yl)-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-30-yl]amino]-3-hydroxy-1,4-dioxobutan-2-yl]amino]-4-[[2-(decanoylamino)-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoic acid

C70H103N17O28 — CID 59669443

About 5-[[4-amino-1-[[9,18-bis(2-amino-2-oxoethyl)-15-[carboxy(methoxy)methyl]-21-(carboxymethyl)-6-(1-carboxypropan-2-yl)-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-30-yl]amino]-3-hydroxy-1,4-dioxobutan-2-yl]amino]-4-[[2-(decanoylamino)-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoic acid

5-[[4-amino-1-[[9,18-bis(2-amino-2-oxoethyl)-15-[carboxy(methoxy)methyl]-21-(carboxymethyl)-6-(1-carboxypropan-2-yl)-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-30-yl]amino]-3-hydroxy-1,4-dioxobutan-2-yl]amino]-4-[[2-(decanoylamino)-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoic acid (PubChem CID 59669443) has the molecular formula C70H103N17O28 and a molecular weight of 1630.68 g/mol. Its IUPAC name is 5-[[4-amino-1-[[9,18-bis(2-amino-2-oxoethyl)-15-[carboxy(methoxy)methyl]-21-(carboxymethyl)-6-(1-carboxypropan-2-yl)-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-30-yl]amino]-3-hydroxy-1,4-dioxobutan-2-yl]amino]-4-[[2-(decanoylamino)-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 5-[[4-amino-1-[[9,18-bis(2-amino-2-oxoethyl)-15-[carboxy(methoxy)methyl]-21-(carboxymethyl)-6-(1-carboxypropan-2-yl)-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-30-yl]amino]-3-hydroxy-1,4-dioxobutan-2-yl]amino]-4-[[2-(decanoylamino)-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoic acid
• PubChem CID: 59669443
• Molecular Formula: C70H103N17O28
• Molecular Weight: 1630.68 g/mol
• Exact Mass: 1629.72
• IUPAC Name: 5-[[4-amino-1-[[9,18-bis(2-amino-2-oxoethyl)-15-[carboxy(methoxy)methyl]-21-(carboxymethyl)-6-(1-carboxypropan-2-yl)-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-30-yl]amino]-3-hydroxy-1,4-dioxobutan-2-yl]amino]-4-[[2-(decanoylamino)-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoic acid
• SMILES: CCCCCCCCCC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(CCC(=O)O)C(=O)NC(C(=O)NC1C(=O)N(C)CC(=O)NC(C)C(=O)NC(CC(=O)O)C(=O)NC(CC(N)=O)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)C)C(=O)OC1C)C(O)C(N)=O
• InChI: InChI=1S/C70H103N17O28/c1-9-10-11-12-13-14-15-20-45(90)77-39(24-35-28-74-37-19-17-16-18-36(35)37)61(103)79-38(21-22-48(93)94)60(102)85-54(56(99)58(73)100)67(109)84-53-34(6)115-70(113)51(31(2)3)82-66(108)52(32(4)23-49(95)96)83-63(105)40(25-43(71)88)78-46(91)29-75-65(107)55(57(114-8)69(111)112)86-64(106)41(26-44(72)89)81-62(104)42(27-50(97)98)80-59(101)33(5)76-47(92)30-87(7)68(53)110/h16-19,28,31-34,38-42,51-57,74,99H,9-15,20-27,29-30H2,1-8H3,(H2,71,88)(H2,72,89)(H2,73,100)(H,75,107)(H,76,92)(H,77,90)(H,78,91)(H,79,103)(H,80,101)(H,81,104)(H,82,108)(H,83,105)(H,84,109)(H,85,102)(H,86,106)(H,93,94)(H,95,96)(H,97,98)(H,111,112)
• InChIKey: QIAODWMUDQZYJC-UHFFFAOYSA-N
• XLogP: -7.47
• TPSA: 719.53 Ų
• H-Bond Donors: 21
• H-Bond Acceptors: 24
• Rotatable Bonds: 35
• Heavy Atoms: 115
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1630.68
LogP ≤ 5	-7.47
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 5-[[4-amino-1-[[9,18-bis(2-amino-2-oxoethyl)-15-[carboxy(methoxy)methyl]-21-(carboxymethyl)-6-(1-carboxypropan-2-yl)-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-30-yl]amino]-3-hydroxy-1,4-dioxobutan-2-yl]amino]-4-[[2-(decanoylamino)-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoic acid?

The IUPAC name of 5-[[4-amino-1-[[9,18-bis(2-amino-2-oxoethyl)-15-[carboxy(methoxy)methyl]-21-(carboxymethyl)-6-(1-carboxypropan-2-yl)-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-30-yl]amino]-3-hydroxy-1,4-dioxobutan-2-yl]amino]-4-[[2-(decanoylamino)-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoic acid (CID 59669443) is 5-[[4-amino-1-[[9,18-bis(2-amino-2-oxoethyl)-15-[carboxy(methoxy)methyl]-21-(carboxymethyl)-6-(1-carboxypropan-2-yl)-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-30-yl]amino]-3-hydroxy-1,4-dioxobutan-2-yl]amino]-4-[[2-(decanoylamino)-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoic acid.

What is the SMILES notation for 5-[[4-amino-1-[[9,18-bis(2-amino-2-oxoethyl)-15-[carboxy(methoxy)methyl]-21-(carboxymethyl)-6-(1-carboxypropan-2-yl)-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-30-yl]amino]-3-hydroxy-1,4-dioxobutan-2-yl]amino]-4-[[2-(decanoylamino)-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoic acid?

The canonical SMILES for 5-[[4-amino-1-[[9,18-bis(2-amino-2-oxoethyl)-15-[carboxy(methoxy)methyl]-21-(carboxymethyl)-6-(1-carboxypropan-2-yl)-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-30-yl]amino]-3-hydroxy-1,4-dioxobutan-2-yl]amino]-4-[[2-(decanoylamino)-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoic acid is CCCCCCCCCC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(CCC(=O)O)C(=O)NC(C(=O)NC1C(=O)N(C)CC(=O)NC(C)C(=O)NC(CC(=O)O)C(=O)NC(CC(N)=O)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)C)C(=O)OC1C)C(O)C(N)=O.

What is the InChIKey of 5-[[4-amino-1-[[9,18-bis(2-amino-2-oxoethyl)-15-[carboxy(methoxy)methyl]-21-(carboxymethyl)-6-(1-carboxypropan-2-yl)-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-30-yl]amino]-3-hydroxy-1,4-dioxobutan-2-yl]amino]-4-[[2-(decanoylamino)-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoic acid?

The InChIKey is QIAODWMUDQZYJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C70H103N17O28/c1-9-10-11-12-13-14-15-20-45(90)77-39(24-35-28-74-37-19-17-16-18-36(35)37)61(103)79-38(21-22-48(93)94)60(102)85-54(56(99)58(73)100)67(109)84-53-34(6)115-70(113)51(31(2)3)82-66(108)52(32(4)23-49(95)96)83-63(105)40(25-43(71)88)78-46(91)29-75-65(107)55(57(114-8)69(111)112)86-64(106)41(26-44(72)89)81-62(104)42(27-50(97)98)80-59(101)33(5)76-47(92)30-87(7)68(53)110/h16-19,28,31-34,38-42,51-57,74,99H,9-15,20-27,29-30H2,1-8H3,(H2,71,88)(H2,72,89)(H2,73,100)(H,75,107)(H,76,92)(H,77,90)(H,78,91)(H,79,103)(H,80,101)(H,81,104)(H,82,108)(H,83,105)(H,84,109)(H,85,102)(H,86,106)(H,93,94)(H,95,96)(H,97,98)(H,111,112).

What are the key properties of 5-[[4-amino-1-[[9,18-bis(2-amino-2-oxoethyl)-15-[carboxy(methoxy)methyl]-21-(carboxymethyl)-6-(1-carboxypropan-2-yl)-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-30-yl]amino]-3-hydroxy-1,4-dioxobutan-2-yl]amino]-4-[[2-(decanoylamino)-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoic acid?

5-[[4-amino-1-[[9,18-bis(2-amino-2-oxoethyl)-15-[carboxy(methoxy)methyl]-21-(carboxymethyl)-6-(1-carboxypropan-2-yl)-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-30-yl]amino]-3-hydroxy-1,4-dioxobutan-2-yl]amino]-4-[[2-(decanoylamino)-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoic acid has a molecular weight of 1630.68 g/mol, XLogP of -7.47, 35 rotatable bonds, 21 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[4-amino-1-[[9,18-bis(2-amino-2-oxoethyl)-15-[carboxy(methoxy)methyl]-21-(carboxymethyl)-6-(1-carboxypropan-2-yl)-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-30-yl]amino]-3-hydroxy-1,4-dioxobutan-2-yl]amino]-4-[[2-(decanoylamino)-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 59669443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).