(4R)-5-[[(2S)-4-amino-1-[[(3S,6R,9R,15S,18R,21S,24S,30S,31R)-18-(4-aminobutyl)-9-(2-amino-2-oxoethyl)-3-[(2S)-butan-2-yl]-15-[(S)-carboxy(hydroxy)methyl]-21-(carboxymethyl)-6-[(2S)-1-carboxypropan-2-yl]-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-30-yl]amino]-1,4-dioxobutan-2-yl]amino]-4-[[(2S)-3-(1H-indol-3-yl)-2-[[(8S)-8-methyldecanoyl]amino]propanoyl]amino]-5-oxopentanoic acid

C73H111N17O26 — CID 162910888

About (4R)-5-[[(2S)-4-amino-1-[[(3S,6R,9R,15S,18R,21S,24S,30S,31R)-18-(4-aminobutyl)-9-(2-amino-2-oxoethyl)-3-[(2S)-butan-2-yl]-15-[(S)-carboxy(hydroxy)methyl]-21-(carboxymethyl)-6-[(2S)-1-carboxypropan-2-yl]-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-30-yl]amino]-1,4-dioxobutan-2-yl]amino]-4-[[(2S)-3-(1H-indol-3-yl)-2-[[(8S)-8-methyldecanoyl]amino]propanoyl]amino]-5-oxopentanoic acid

(4R)-5-[[(2S)-4-amino-1-[[(3S,6R,9R,15S,18R,21S,24S,30S,31R)-18-(4-aminobutyl)-9-(2-amino-2-oxoethyl)-3-[(2S)-butan-2-yl]-15-[(S)-carboxy(hydroxy)methyl]-21-(carboxymethyl)-6-[(2S)-1-carboxypropan-2-yl]-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-30-yl]amino]-1,4-dioxobutan-2-yl]amino]-4-[[(2S)-3-(1H-indol-3-yl)-2-[[(8S)-8-methyldecanoyl]amino]propanoyl]amino]-5-oxopentanoic acid (PubChem CID 162910888) has the molecular formula C73H111N17O26 and a molecular weight of 1642.78 g/mol. Its IUPAC name is (4R)-5-[[(2S)-4-amino-1-[[(3S,6R,9R,15S,18R,21S,24S,30S,31R)-18-(4-aminobutyl)-9-(2-amino-2-oxoethyl)-3-[(2S)-butan-2-yl]-15-[(S)-carboxy(hydroxy)methyl]-21-(carboxymethyl)-6-[(2S)-1-carboxypropan-2-yl]-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-30-yl]amino]-1,4-dioxobutan-2-yl]amino]-4-[[(2S)-3-(1H-indol-3-yl)-2-[[(8S)-8-methyldecanoyl]amino]propanoyl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (4R)-5-[[(2S)-4-amino-1-[[(3S,6R,9R,15S,18R,21S,24S,30S,31R)-18-(4-aminobutyl)-9-(2-amino-2-oxoethyl)-3-[(2S)-butan-2-yl]-15-[(S)-carboxy(hydroxy)methyl]-21-(carboxymethyl)-6-[(2S)-1-carboxypropan-2-yl]-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-30-yl]amino]-1,4-dioxobutan-2-yl]amino]-4-[[(2S)-3-(1H-indol-3-yl)-2-[[(8S)-8-methyldecanoyl]amino]propanoyl]amino]-5-oxopentanoic acid
• PubChem CID: 162910888
• Molecular Formula: C73H111N17O26
• Molecular Weight: 1642.78 g/mol
• Exact Mass: 1641.79
• IUPAC Name: (4R)-5-[[(2S)-4-amino-1-[[(3S,6R,9R,15S,18R,21S,24S,30S,31R)-18-(4-aminobutyl)-9-(2-amino-2-oxoethyl)-3-[(2S)-butan-2-yl]-15-[(S)-carboxy(hydroxy)methyl]-21-(carboxymethyl)-6-[(2S)-1-carboxypropan-2-yl]-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-30-yl]amino]-1,4-dioxobutan-2-yl]amino]-4-[[(2S)-3-(1H-indol-3-yl)-2-[[(8S)-8-methyldecanoyl]amino]propanoyl]amino]-5-oxopentanoic acid
• SMILES: CC[C@H](C)CCCCCCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](CCC(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H]1C(=O)N(C)CC(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](CCCCN)C(=O)N[C@@H]([C@H](O)C(=O)O)C(=O)NCC(=O)N[C@H](CC(N)=O)C(=O)N[C@H]([C@@H](C)CC(=O)O)C(=O)N[C@@H]([C@@H](C)CC)C(=O)O[C@@H]1C
• InChI: InChI=1S/C73H111N17O26/c1-9-35(3)19-13-11-12-14-23-51(93)80-45(28-40-32-77-42-21-16-15-20-41(40)42)65(106)83-44(24-25-54(96)97)63(104)85-47(30-50(76)92)68(109)88-59-39(7)116-73(115)58(36(4)10-2)87-70(111)57(37(5)27-55(98)99)86-67(108)46(29-49(75)91)81-52(94)33-78-69(110)60(61(102)72(113)114)89-64(105)43(22-17-18-26-74)82-66(107)48(31-56(100)101)84-62(103)38(6)79-53(95)34-90(8)71(59)112/h15-16,20-21,32,35-39,43-48,57-61,77,102H,9-14,17-19,22-31,33-34,74H2,1-8H3,(H2,75,91)(H2,76,92)(H,78,110)(H,79,95)(H,80,93)(H,81,94)(H,82,107)(H,83,106)(H,84,103)(H,85,104)(H,86,108)(H,87,111)(H,88,109)(H,89,105)(H,96,97)(H,98,99)(H,100,101)(H,113,114)/t35-,36-,37-,38-,39+,43+,44+,45-,46+,47-,48-,57+,58-,59-,60-,61-/m0/s1
• InChIKey: KAKYOQNTDNDQSB-BPQCFYIPSA-N
• XLogP: -5.21
• TPSA: 693.23 Ų
• H-Bond Donors: 21
• H-Bond Acceptors: 23
• Rotatable Bonds: 37
• Heavy Atoms: 116
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1642.78
LogP ≤ 5	-5.21
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 (4R)-5-[[(2S)-4-amino-1-[[(3S,6R,9R,15S,18R,21S,24S,30S,31R)-18-(4-aminobutyl)-9-(2-amino-2-oxoethyl)-3-[(2S)-butan-2-yl]-15-[(S)-carboxy(hydroxy)methyl]-21-(carboxymethyl)-6-[(2S)-1-carboxypropan-2-yl]-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-30-yl]amino]-1,4-dioxobutan-2-yl]amino]-4-[[(2S)-3-(1H-indol-3-yl)-2-[[(8S)-8-methyldecanoyl]amino]propanoyl]amino]-5-oxopentanoic acid?

The IUPAC name of (4R)-5-[[(2S)-4-amino-1-[[(3S,6R,9R,15S,18R,21S,24S,30S,31R)-18-(4-aminobutyl)-9-(2-amino-2-oxoethyl)-3-[(2S)-butan-2-yl]-15-[(S)-carboxy(hydroxy)methyl]-21-(carboxymethyl)-6-[(2S)-1-carboxypropan-2-yl]-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-30-yl]amino]-1,4-dioxobutan-2-yl]amino]-4-[[(2S)-3-(1H-indol-3-yl)-2-[[(8S)-8-methyldecanoyl]amino]propanoyl]amino]-5-oxopentanoic acid (CID 162910888) is (4R)-5-[[(2S)-4-amino-1-[[(3S,6R,9R,15S,18R,21S,24S,30S,31R)-18-(4-aminobutyl)-9-(2-amino-2-oxoethyl)-3-[(2S)-butan-2-yl]-15-[(S)-carboxy(hydroxy)methyl]-21-(carboxymethyl)-6-[(2S)-1-carboxypropan-2-yl]-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-30-yl]amino]-1,4-dioxobutan-2-yl]amino]-4-[[(2S)-3-(1H-indol-3-yl)-2-[[(8S)-8-methyldecanoyl]amino]propanoyl]amino]-5-oxopentanoic acid.

What is the SMILES notation for (4R)-5-[[(2S)-4-amino-1-[[(3S,6R,9R,15S,18R,21S,24S,30S,31R)-18-(4-aminobutyl)-9-(2-amino-2-oxoethyl)-3-[(2S)-butan-2-yl]-15-[(S)-carboxy(hydroxy)methyl]-21-(carboxymethyl)-6-[(2S)-1-carboxypropan-2-yl]-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-30-yl]amino]-1,4-dioxobutan-2-yl]amino]-4-[[(2S)-3-(1H-indol-3-yl)-2-[[(8S)-8-methyldecanoyl]amino]propanoyl]amino]-5-oxopentanoic acid?

The canonical SMILES for (4R)-5-[[(2S)-4-amino-1-[[(3S,6R,9R,15S,18R,21S,24S,30S,31R)-18-(4-aminobutyl)-9-(2-amino-2-oxoethyl)-3-[(2S)-butan-2-yl]-15-[(S)-carboxy(hydroxy)methyl]-21-(carboxymethyl)-6-[(2S)-1-carboxypropan-2-yl]-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-30-yl]amino]-1,4-dioxobutan-2-yl]amino]-4-[[(2S)-3-(1H-indol-3-yl)-2-[[(8S)-8-methyldecanoyl]amino]propanoyl]amino]-5-oxopentanoic acid is CC[C@H](C)CCCCCCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](CCC(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H]1C(=O)N(C)CC(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](CCCCN)C(=O)N[C@@H]([C@H](O)C(=O)O)C(=O)NCC(=O)N[C@H](CC(N)=O)C(=O)N[C@H]([C@@H](C)CC(=O)O)C(=O)N[C@@H]([C@@H](C)CC)C(=O)O[C@@H]1C.

What is the InChIKey of (4R)-5-[[(2S)-4-amino-1-[[(3S,6R,9R,15S,18R,21S,24S,30S,31R)-18-(4-aminobutyl)-9-(2-amino-2-oxoethyl)-3-[(2S)-butan-2-yl]-15-[(S)-carboxy(hydroxy)methyl]-21-(carboxymethyl)-6-[(2S)-1-carboxypropan-2-yl]-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-30-yl]amino]-1,4-dioxobutan-2-yl]amino]-4-[[(2S)-3-(1H-indol-3-yl)-2-[[(8S)-8-methyldecanoyl]amino]propanoyl]amino]-5-oxopentanoic acid?

The InChIKey is KAKYOQNTDNDQSB-BPQCFYIPSA-N. The full InChI is InChI=1S/C73H111N17O26/c1-9-35(3)19-13-11-12-14-23-51(93)80-45(28-40-32-77-42-21-16-15-20-41(40)42)65(106)83-44(24-25-54(96)97)63(104)85-47(30-50(76)92)68(109)88-59-39(7)116-73(115)58(36(4)10-2)87-70(111)57(37(5)27-55(98)99)86-67(108)46(29-49(75)91)81-52(94)33-78-69(110)60(61(102)72(113)114)89-64(105)43(22-17-18-26-74)82-66(107)48(31-56(100)101)84-62(103)38(6)79-53(95)34-90(8)71(59)112/h15-16,20-21,32,35-39,43-48,57-61,77,102H,9-14,17-19,22-31,33-34,74H2,1-8H3,(H2,75,91)(H2,76,92)(H,78,110)(H,79,95)(H,80,93)(H,81,94)(H,82,107)(H,83,106)(H,84,103)(H,85,104)(H,86,108)(H,87,111)(H,88,109)(H,89,105)(H,96,97)(H,98,99)(H,100,101)(H,113,114)/t35-,36-,37-,38-,39+,43+,44+,45-,46+,47-,48-,57+,58-,59-,60-,61-/m0/s1.

What are the key properties of (4R)-5-[[(2S)-4-amino-1-[[(3S,6R,9R,15S,18R,21S,24S,30S,31R)-18-(4-aminobutyl)-9-(2-amino-2-oxoethyl)-3-[(2S)-butan-2-yl]-15-[(S)-carboxy(hydroxy)methyl]-21-(carboxymethyl)-6-[(2S)-1-carboxypropan-2-yl]-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-30-yl]amino]-1,4-dioxobutan-2-yl]amino]-4-[[(2S)-3-(1H-indol-3-yl)-2-[[(8S)-8-methyldecanoyl]amino]propanoyl]amino]-5-oxopentanoic acid?

(4R)-5-[[(2S)-4-amino-1-[[(3S,6R,9R,15S,18R,21S,24S,30S,31R)-18-(4-aminobutyl)-9-(2-amino-2-oxoethyl)-3-[(2S)-butan-2-yl]-15-[(S)-carboxy(hydroxy)methyl]-21-(carboxymethyl)-6-[(2S)-1-carboxypropan-2-yl]-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-30-yl]amino]-1,4-dioxobutan-2-yl]amino]-4-[[(2S)-3-(1H-indol-3-yl)-2-[[(8S)-8-methyldecanoyl]amino]propanoyl]amino]-5-oxopentanoic acid has a molecular weight of 1642.78 g/mol, XLogP of -5.21, 37 rotatable bonds, 21 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-5-[[(2S)-4-amino-1-[[(3S,6R,9R,15S,18R,21S,24S,30S,31R)-18-(4-aminobutyl)-9-(2-amino-2-oxoethyl)-3-[(2S)-butan-2-yl]-15-[(S)-carboxy(hydroxy)methyl]-21-(carboxymethyl)-6-[(2S)-1-carboxypropan-2-yl]-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-30-yl]amino]-1,4-dioxobutan-2-yl]amino]-4-[[(2S)-3-(1H-indol-3-yl)-2-[[(8S)-8-methyldecanoyl]amino]propanoyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 162910888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).