(2S)-N-[(3R)-3-[(3S,6S,9S,11R,15S,18R,20R,21S,24S,25S)-21-(2-aminoethylamino)-6-[(1S,2S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-18-[(11R,13S)-11,13-dimethyl-2-oxopentadecyl]-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-2,5,8,14,17,23-hexaoxo-1,4,13,16,22-pentazatricyclo[22.3.0.09,13]heptacosan-3-yl]-3-hydroxypropyl]-2-formamido-4-methylsulfanylbutanamide

C60H99N9O17S — CID 159878243

About (2S)-N-[(3R)-3-[(3S,6S,9S,11R,15S,18R,20R,21S,24S,25S)-21-(2-aminoethylamino)-6-[(1S,2S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-18-[(11R,13S)-11,13-dimethyl-2-oxopentadecyl]-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-2,5,8,14,17,23-hexaoxo-1,4,13,16,22-pentazatricyclo[22.3.0.09,13]heptacosan-3-yl]-3-hydroxypropyl]-2-formamido-4-methylsulfanylbutanamide

(2S)-N-[(3R)-3-[(3S,6S,9S,11R,15S,18R,20R,21S,24S,25S)-21-(2-aminoethylamino)-6-[(1S,2S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-18-[(11R,13S)-11,13-dimethyl-2-oxopentadecyl]-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-2,5,8,14,17,23-hexaoxo-1,4,13,16,22-pentazatricyclo[22.3.0.09,13]heptacosan-3-yl]-3-hydroxypropyl]-2-formamido-4-methylsulfanylbutanamide (PubChem CID 159878243) has the molecular formula C60H99N9O17S and a molecular weight of 1250.56 g/mol. Its IUPAC name is (2S)-N-[(3R)-3-[(3S,6S,9S,11R,15S,18R,20R,21S,24S,25S)-21-(2-aminoethylamino)-6-[(1S,2S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-18-[(11R,13S)-11,13-dimethyl-2-oxopentadecyl]-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-2,5,8,14,17,23-hexaoxo-1,4,13,16,22-pentazatricyclo[22.3.0.09,13]heptacosan-3-yl]-3-hydroxypropyl]-2-formamido-4-methylsulfanylbutanamide.

Molecular Properties

• Compound Name: (2S)-N-[(3R)-3-[(3S,6S,9S,11R,15S,18R,20R,21S,24S,25S)-21-(2-aminoethylamino)-6-[(1S,2S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-18-[(11R,13S)-11,13-dimethyl-2-oxopentadecyl]-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-2,5,8,14,17,23-hexaoxo-1,4,13,16,22-pentazatricyclo[22.3.0.09,13]heptacosan-3-yl]-3-hydroxypropyl]-2-formamido-4-methylsulfanylbutanamide
• PubChem CID: 159878243
• Molecular Formula: C60H99N9O17S
• Molecular Weight: 1250.56 g/mol
• Exact Mass: 1249.69
• IUPAC Name: (2S)-N-[(3R)-3-[(3S,6S,9S,11R,15S,18R,20R,21S,24S,25S)-21-(2-aminoethylamino)-6-[(1S,2S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-18-[(11R,13S)-11,13-dimethyl-2-oxopentadecyl]-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-2,5,8,14,17,23-hexaoxo-1,4,13,16,22-pentazatricyclo[22.3.0.09,13]heptacosan-3-yl]-3-hydroxypropyl]-2-formamido-4-methylsulfanylbutanamide
• SMILES: CC[C@H](C)C[C@H](C)CCCCCCCCC(=O)C[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)[C@H](CCSC)NC=O)NC(=O)[C@H]([C@H](O)[C@@H](O)c2ccc(O)cc2)CC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@H]([C@@H](C)O)NC1=O
• InChI: InChI=1S/C60H99N9O17S/c1-6-34(2)27-35(3)13-11-9-7-8-10-12-14-40(73)28-38-29-48(78)54(62-24-22-61)67-58(84)51-46(76)20-25-68(51)60(86)50(45(75)19-23-63-57(83)43(64-33-70)21-26-87-5)66-56(82)42(53(80)52(79)37-15-17-39(72)18-16-37)31-47(77)44-30-41(74)32-69(44)59(85)49(36(4)71)65-55(38)81/h15-18,33-36,38,41-46,48-54,62,71-72,74-76,78-80H,6-14,19-32,61H2,1-5H3,(H,63,83)(H,64,70)(H,65,81)(H,66,82)(H,67,84)/t34-,35+,36+,38-,41+,42-,43-,44-,45+,46-,48+,49-,50-,51-,52-,53-,54-/m0/s1
• InChIKey: VGAKFAPQHSFUDR-LTYRFWPOSA-N
• XLogP: -1.11
• TPSA: 420.15 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 20
• Rotatable Bonds: 31
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1250.56
LogP ≤ 5	-1.11
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(3R)-3-[(3S,6S,9S,11R,15S,18R,20R,21S,24S,25S)-21-(2-aminoethylamino)-6-[(1S,2S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-18-[(11R,13S)-11,13-dimethyl-2-oxopentadecyl]-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-2,5,8,14,17,23-hexaoxo-1,4,13,16,22-pentazatricyclo[22.3.0.09,13]heptacosan-3-yl]-3-hydroxypropyl]-2-formamido-4-methylsulfanylbutanamide?

The IUPAC name of (2S)-N-[(3R)-3-[(3S,6S,9S,11R,15S,18R,20R,21S,24S,25S)-21-(2-aminoethylamino)-6-[(1S,2S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-18-[(11R,13S)-11,13-dimethyl-2-oxopentadecyl]-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-2,5,8,14,17,23-hexaoxo-1,4,13,16,22-pentazatricyclo[22.3.0.09,13]heptacosan-3-yl]-3-hydroxypropyl]-2-formamido-4-methylsulfanylbutanamide (CID 159878243) is (2S)-N-[(3R)-3-[(3S,6S,9S,11R,15S,18R,20R,21S,24S,25S)-21-(2-aminoethylamino)-6-[(1S,2S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-18-[(11R,13S)-11,13-dimethyl-2-oxopentadecyl]-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-2,5,8,14,17,23-hexaoxo-1,4,13,16,22-pentazatricyclo[22.3.0.09,13]heptacosan-3-yl]-3-hydroxypropyl]-2-formamido-4-methylsulfanylbutanamide.

What is the SMILES notation for (2S)-N-[(3R)-3-[(3S,6S,9S,11R,15S,18R,20R,21S,24S,25S)-21-(2-aminoethylamino)-6-[(1S,2S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-18-[(11R,13S)-11,13-dimethyl-2-oxopentadecyl]-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-2,5,8,14,17,23-hexaoxo-1,4,13,16,22-pentazatricyclo[22.3.0.09,13]heptacosan-3-yl]-3-hydroxypropyl]-2-formamido-4-methylsulfanylbutanamide?

The canonical SMILES for (2S)-N-[(3R)-3-[(3S,6S,9S,11R,15S,18R,20R,21S,24S,25S)-21-(2-aminoethylamino)-6-[(1S,2S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-18-[(11R,13S)-11,13-dimethyl-2-oxopentadecyl]-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-2,5,8,14,17,23-hexaoxo-1,4,13,16,22-pentazatricyclo[22.3.0.09,13]heptacosan-3-yl]-3-hydroxypropyl]-2-formamido-4-methylsulfanylbutanamide is CC[C@H](C)C[C@H](C)CCCCCCCCC(=O)C[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)[C@H](CCSC)NC=O)NC(=O)[C@H]([C@H](O)[C@@H](O)c2ccc(O)cc2)CC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@H]([C@@H](C)O)NC1=O.

What is the InChIKey of (2S)-N-[(3R)-3-[(3S,6S,9S,11R,15S,18R,20R,21S,24S,25S)-21-(2-aminoethylamino)-6-[(1S,2S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-18-[(11R,13S)-11,13-dimethyl-2-oxopentadecyl]-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-2,5,8,14,17,23-hexaoxo-1,4,13,16,22-pentazatricyclo[22.3.0.09,13]heptacosan-3-yl]-3-hydroxypropyl]-2-formamido-4-methylsulfanylbutanamide?

The InChIKey is VGAKFAPQHSFUDR-LTYRFWPOSA-N. The full InChI is InChI=1S/C60H99N9O17S/c1-6-34(2)27-35(3)13-11-9-7-8-10-12-14-40(73)28-38-29-48(78)54(62-24-22-61)67-58(84)51-46(76)20-25-68(51)60(86)50(45(75)19-23-63-57(83)43(64-33-70)21-26-87-5)66-56(82)42(53(80)52(79)37-15-17-39(72)18-16-37)31-47(77)44-30-41(74)32-69(44)59(85)49(36(4)71)65-55(38)81/h15-18,33-36,38,41-46,48-54,62,71-72,74-76,78-80H,6-14,19-32,61H2,1-5H3,(H,63,83)(H,64,70)(H,65,81)(H,66,82)(H,67,84)/t34-,35+,36+,38-,41+,42-,43-,44-,45+,46-,48+,49-,50-,51-,52-,53-,54-/m0/s1.

What are the key properties of (2S)-N-[(3R)-3-[(3S,6S,9S,11R,15S,18R,20R,21S,24S,25S)-21-(2-aminoethylamino)-6-[(1S,2S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-18-[(11R,13S)-11,13-dimethyl-2-oxopentadecyl]-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-2,5,8,14,17,23-hexaoxo-1,4,13,16,22-pentazatricyclo[22.3.0.09,13]heptacosan-3-yl]-3-hydroxypropyl]-2-formamido-4-methylsulfanylbutanamide?

(2S)-N-[(3R)-3-[(3S,6S,9S,11R,15S,18R,20R,21S,24S,25S)-21-(2-aminoethylamino)-6-[(1S,2S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-18-[(11R,13S)-11,13-dimethyl-2-oxopentadecyl]-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-2,5,8,14,17,23-hexaoxo-1,4,13,16,22-pentazatricyclo[22.3.0.09,13]heptacosan-3-yl]-3-hydroxypropyl]-2-formamido-4-methylsulfanylbutanamide has a molecular weight of 1250.56 g/mol, XLogP of -1.11, 31 rotatable bonds, 15 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(3R)-3-[(3S,6S,9S,11R,15S,18R,20R,21S,24S,25S)-21-(2-aminoethylamino)-6-[(1S,2S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-18-[(11R,13S)-11,13-dimethyl-2-oxopentadecyl]-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-2,5,8,14,17,23-hexaoxo-1,4,13,16,22-pentazatricyclo[22.3.0.09,13]heptacosan-3-yl]-3-hydroxypropyl]-2-formamido-4-methylsulfanylbutanamide is sourced from PubChem (CID 159878243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).