2-methylpropyl N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[3-[[(3R)-3-[(3S,6S,9S,11R,15S,18S,20R,21S,24S,25S)-21-(2-aminoethylamino)-6-[(1S,2S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-18-[[(10R,12S)-10,12-dimethyltetradecanoyl]amino]-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-3-yl]-3-hydroxypropyl]amino]-3-oxopropyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate

C80H130N14O21S — CID 122432763

About 2-methylpropyl N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[3-[[(3R)-3-[(3S,6S,9S,11R,15S,18S,20R,21S,24S,25S)-21-(2-aminoethylamino)-6-[(1S,2S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-18-[[(10R,12S)-10,12-dimethyltetradecanoyl]amino]-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-3-yl]-3-hydroxypropyl]amino]-3-oxopropyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate

2-methylpropyl N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[3-[[(3R)-3-[(3S,6S,9S,11R,15S,18S,20R,21S,24S,25S)-21-(2-aminoethylamino)-6-[(1S,2S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-18-[[(10R,12S)-10,12-dimethyltetradecanoyl]amino]-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-3-yl]-3-hydroxypropyl]amino]-3-oxopropyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate (PubChem CID 122432763) has the molecular formula C80H130N14O21S and a molecular weight of 1656.06 g/mol. Its IUPAC name is 2-methylpropyl N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[3-[[(3R)-3-[(3S,6S,9S,11R,15S,18S,20R,21S,24S,25S)-21-(2-aminoethylamino)-6-[(1S,2S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-18-[[(10R,12S)-10,12-dimethyltetradecanoyl]amino]-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-3-yl]-3-hydroxypropyl]amino]-3-oxopropyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: 2-methylpropyl N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[3-[[(3R)-3-[(3S,6S,9S,11R,15S,18S,20R,21S,24S,25S)-21-(2-aminoethylamino)-6-[(1S,2S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-18-[[(10R,12S)-10,12-dimethyltetradecanoyl]amino]-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-3-yl]-3-hydroxypropyl]amino]-3-oxopropyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 122432763
• Molecular Formula: C80H130N14O21S
• Molecular Weight: 1656.06 g/mol
• Exact Mass: 1654.93
• IUPAC Name: 2-methylpropyl N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[3-[[(3R)-3-[(3S,6S,9S,11R,15S,18S,20R,21S,24S,25S)-21-(2-aminoethylamino)-6-[(1S,2S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-18-[[(10R,12S)-10,12-dimethyltetradecanoyl]amino]-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-3-yl]-3-hydroxypropyl]amino]-3-oxopropyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
• SMILES: CC[C@H](C)C[C@H](C)CCCCCCCCC(=O)N[C@H]1C[C@@H](O)[C@@H](NCCN)NC(=O)[C@@H]2[C@@H](O)CCN2C(=O)[C@H]([C@H](O)CCNC(=O)CCNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCSC)NC(=O)OCC(C)C)NC(=O)[C@H]([C@H](O)[C@@H](O)c2ccc(O)cc2)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@H]([C@@H](C)O)NC1=O
• InChI: InChI=1S/C80H130N14O21S/c1-10-47(6)39-48(7)20-16-13-11-12-14-19-23-63(102)85-57-42-61(100)70(83-35-32-81)92-77(111)67-60(99)30-36-93(67)79(113)65(90-76(110)66(69(104)68(103)51-24-26-52(96)27-25-51)91-75(109)58-41-53(97)43-94(58)78(112)64(49(8)95)89-74(57)108)59(98)28-33-82-62(101)29-34-84-71(105)56(40-50-21-17-15-18-22-50)87-73(107)55(38-45(2)3)86-72(106)54(31-37-116-9)88-80(114)115-44-46(4)5/h15,17-18,21-22,24-27,45-49,53-61,64-70,83,95-100,103-104H,10-14,16,19-20,23,28-44,81H2,1-9H3,(H,82,101)(H,84,105)(H,85,102)(H,86,106)(H,87,107)(H,88,114)(H,89,108)(H,90,110)(H,91,109)(H,92,111)/t47-,48+,49+,53+,54-,55-,56-,57-,58-,59+,60-,61+,64-,65-,66-,67-,68-,69-,70-/m0/s1
• InChIKey: YELRVPGGNGGKLW-WQBZIGIFSA-N
• XLogP: -0.89
• TPSA: 540.74 Ų
• H-Bond Donors: 20
• H-Bond Acceptors: 24
• Rotatable Bonds: 42
• Heavy Atoms: 116
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1656.06
LogP ≤ 5	-0.89
H-Bond Donors ≤ 5	20
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 2-methylpropyl N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[3-[[(3R)-3-[(3S,6S,9S,11R,15S,18S,20R,21S,24S,25S)-21-(2-aminoethylamino)-6-[(1S,2S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-18-[[(10R,12S)-10,12-dimethyltetradecanoyl]amino]-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-3-yl]-3-hydroxypropyl]amino]-3-oxopropyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of 2-methylpropyl N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[3-[[(3R)-3-[(3S,6S,9S,11R,15S,18S,20R,21S,24S,25S)-21-(2-aminoethylamino)-6-[(1S,2S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-18-[[(10R,12S)-10,12-dimethyltetradecanoyl]amino]-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-3-yl]-3-hydroxypropyl]amino]-3-oxopropyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate (CID 122432763) is 2-methylpropyl N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[3-[[(3R)-3-[(3S,6S,9S,11R,15S,18S,20R,21S,24S,25S)-21-(2-aminoethylamino)-6-[(1S,2S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-18-[[(10R,12S)-10,12-dimethyltetradecanoyl]amino]-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-3-yl]-3-hydroxypropyl]amino]-3-oxopropyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for 2-methylpropyl N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[3-[[(3R)-3-[(3S,6S,9S,11R,15S,18S,20R,21S,24S,25S)-21-(2-aminoethylamino)-6-[(1S,2S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-18-[[(10R,12S)-10,12-dimethyltetradecanoyl]amino]-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-3-yl]-3-hydroxypropyl]amino]-3-oxopropyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for 2-methylpropyl N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[3-[[(3R)-3-[(3S,6S,9S,11R,15S,18S,20R,21S,24S,25S)-21-(2-aminoethylamino)-6-[(1S,2S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-18-[[(10R,12S)-10,12-dimethyltetradecanoyl]amino]-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-3-yl]-3-hydroxypropyl]amino]-3-oxopropyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate is CC[C@H](C)C[C@H](C)CCCCCCCCC(=O)N[C@H]1C[C@@H](O)[C@@H](NCCN)NC(=O)[C@@H]2[C@@H](O)CCN2C(=O)[C@H]([C@H](O)CCNC(=O)CCNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCSC)NC(=O)OCC(C)C)NC(=O)[C@H]([C@H](O)[C@@H](O)c2ccc(O)cc2)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@H]([C@@H](C)O)NC1=O.

What is the InChIKey of 2-methylpropyl N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[3-[[(3R)-3-[(3S,6S,9S,11R,15S,18S,20R,21S,24S,25S)-21-(2-aminoethylamino)-6-[(1S,2S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-18-[[(10R,12S)-10,12-dimethyltetradecanoyl]amino]-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-3-yl]-3-hydroxypropyl]amino]-3-oxopropyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate?

The InChIKey is YELRVPGGNGGKLW-WQBZIGIFSA-N. The full InChI is InChI=1S/C80H130N14O21S/c1-10-47(6)39-48(7)20-16-13-11-12-14-19-23-63(102)85-57-42-61(100)70(83-35-32-81)92-77(111)67-60(99)30-36-93(67)79(113)65(90-76(110)66(69(104)68(103)51-24-26-52(96)27-25-51)91-75(109)58-41-53(97)43-94(58)78(112)64(49(8)95)89-74(57)108)59(98)28-33-82-62(101)29-34-84-71(105)56(40-50-21-17-15-18-22-50)87-73(107)55(38-45(2)3)86-72(106)54(31-37-116-9)88-80(114)115-44-46(4)5/h15,17-18,21-22,24-27,45-49,53-61,64-70,83,95-100,103-104H,10-14,16,19-20,23,28-44,81H2,1-9H3,(H,82,101)(H,84,105)(H,85,102)(H,86,106)(H,87,107)(H,88,114)(H,89,108)(H,90,110)(H,91,109)(H,92,111)/t47-,48+,49+,53+,54-,55-,56-,57-,58-,59+,60-,61+,64-,65-,66-,67-,68-,69-,70-/m0/s1.

What are the key properties of 2-methylpropyl N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[3-[[(3R)-3-[(3S,6S,9S,11R,15S,18S,20R,21S,24S,25S)-21-(2-aminoethylamino)-6-[(1S,2S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-18-[[(10R,12S)-10,12-dimethyltetradecanoyl]amino]-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-3-yl]-3-hydroxypropyl]amino]-3-oxopropyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate?

2-methylpropyl N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[3-[[(3R)-3-[(3S,6S,9S,11R,15S,18S,20R,21S,24S,25S)-21-(2-aminoethylamino)-6-[(1S,2S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-18-[[(10R,12S)-10,12-dimethyltetradecanoyl]amino]-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-3-yl]-3-hydroxypropyl]amino]-3-oxopropyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate has a molecular weight of 1656.06 g/mol, XLogP of -0.89, 42 rotatable bonds, 20 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methylpropyl N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[3-[[(3R)-3-[(3S,6S,9S,11R,15S,18S,20R,21S,24S,25S)-21-(2-aminoethylamino)-6-[(1S,2S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-18-[[(10R,12S)-10,12-dimethyltetradecanoyl]amino]-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-3-yl]-3-hydroxypropyl]amino]-3-oxopropyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 122432763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).