(2S,5S)-5-amino-N-[(3S)-1-[(3S,6S,9S,12S,15R,20S,23S)-9-benzyl-20-[(1R)-1-hydroxyethyl]-6-(2-methylpropyl)-2,5,8,11,14,19,22-heptaoxo-3,12,23-tripropyl-1,4,7,13,18-pentazacyclotricos-15-yl]-2-oxohexan-3-yl]-2-[(1R)-1-hydroxyethyl]-4-oxooctanamide

C56H91N7O12 — CID 147696206

About (2S,5S)-5-amino-N-[(3S)-1-[(3S,6S,9S,12S,15R,20S,23S)-9-benzyl-20-[(1R)-1-hydroxyethyl]-6-(2-methylpropyl)-2,5,8,11,14,19,22-heptaoxo-3,12,23-tripropyl-1,4,7,13,18-pentazacyclotricos-15-yl]-2-oxohexan-3-yl]-2-[(1R)-1-hydroxyethyl]-4-oxooctanamide

(2S,5S)-5-amino-N-[(3S)-1-[(3S,6S,9S,12S,15R,20S,23S)-9-benzyl-20-[(1R)-1-hydroxyethyl]-6-(2-methylpropyl)-2,5,8,11,14,19,22-heptaoxo-3,12,23-tripropyl-1,4,7,13,18-pentazacyclotricos-15-yl]-2-oxohexan-3-yl]-2-[(1R)-1-hydroxyethyl]-4-oxooctanamide (PubChem CID 147696206) has the molecular formula C56H91N7O12 and a molecular weight of 1054.38 g/mol. Its IUPAC name is (2S,5S)-5-amino-N-[(3S)-1-[(3S,6S,9S,12S,15R,20S,23S)-9-benzyl-20-[(1R)-1-hydroxyethyl]-6-(2-methylpropyl)-2,5,8,11,14,19,22-heptaoxo-3,12,23-tripropyl-1,4,7,13,18-pentazacyclotricos-15-yl]-2-oxohexan-3-yl]-2-[(1R)-1-hydroxyethyl]-4-oxooctanamide.

Molecular Properties

• Compound Name: (2S,5S)-5-amino-N-[(3S)-1-[(3S,6S,9S,12S,15R,20S,23S)-9-benzyl-20-[(1R)-1-hydroxyethyl]-6-(2-methylpropyl)-2,5,8,11,14,19,22-heptaoxo-3,12,23-tripropyl-1,4,7,13,18-pentazacyclotricos-15-yl]-2-oxohexan-3-yl]-2-[(1R)-1-hydroxyethyl]-4-oxooctanamide
• PubChem CID: 147696206
• Molecular Formula: C56H91N7O12
• Molecular Weight: 1054.38 g/mol
• Exact Mass: 1053.67
• IUPAC Name: (2S,5S)-5-amino-N-[(3S)-1-[(3S,6S,9S,12S,15R,20S,23S)-9-benzyl-20-[(1R)-1-hydroxyethyl]-6-(2-methylpropyl)-2,5,8,11,14,19,22-heptaoxo-3,12,23-tripropyl-1,4,7,13,18-pentazacyclotricos-15-yl]-2-oxohexan-3-yl]-2-[(1R)-1-hydroxyethyl]-4-oxooctanamide
• SMILES: CCC[C@@H]1NC(=O)[C@@H](CC(=O)[C@H](CCC)NC(=O)[C@@H](CC(=O)[C@@H](N)CCC)[C@@H](C)O)CCNC(=O)[C@H]([C@@H](C)O)CC(=O)[C@H](CCC)NC(=O)[C@H](CCC)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc2ccccc2)CC1=O
• InChI: InChI=1S/C56H91N7O12/c1-10-18-41(57)47(66)31-40(35(9)65)54(73)60-43(20-12-3)48(67)29-37-25-26-58-53(72)39(34(8)64)32-50(69)44(21-13-4)61-55(74)45(22-14-5)62-56(75)46(27-33(6)7)63-52(71)38(28-36-23-16-15-17-24-36)30-49(68)42(19-11-2)59-51(37)70/h15-17,23-24,33-35,37-46,64-65H,10-14,18-22,25-32,57H2,1-9H3,(H,58,72)(H,59,70)(H,60,73)(H,61,74)(H,62,75)(H,63,71)/t34-,35-,37-,38+,39+,40+,41+,42+,43+,44+,45+,46+/m1/s1
• InChIKey: GRYGDMXAFMGDSI-UNVSXKDMSA-N
• XLogP: 3.61
• TPSA: 309.36 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 13
• Rotatable Bonds: 24
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1054.38
LogP ≤ 5	3.61
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of (2S,5S)-5-amino-N-[(3S)-1-[(3S,6S,9S,12S,15R,20S,23S)-9-benzyl-20-[(1R)-1-hydroxyethyl]-6-(2-methylpropyl)-2,5,8,11,14,19,22-heptaoxo-3,12,23-tripropyl-1,4,7,13,18-pentazacyclotricos-15-yl]-2-oxohexan-3-yl]-2-[(1R)-1-hydroxyethyl]-4-oxooctanamide?

The IUPAC name of (2S,5S)-5-amino-N-[(3S)-1-[(3S,6S,9S,12S,15R,20S,23S)-9-benzyl-20-[(1R)-1-hydroxyethyl]-6-(2-methylpropyl)-2,5,8,11,14,19,22-heptaoxo-3,12,23-tripropyl-1,4,7,13,18-pentazacyclotricos-15-yl]-2-oxohexan-3-yl]-2-[(1R)-1-hydroxyethyl]-4-oxooctanamide (CID 147696206) is (2S,5S)-5-amino-N-[(3S)-1-[(3S,6S,9S,12S,15R,20S,23S)-9-benzyl-20-[(1R)-1-hydroxyethyl]-6-(2-methylpropyl)-2,5,8,11,14,19,22-heptaoxo-3,12,23-tripropyl-1,4,7,13,18-pentazacyclotricos-15-yl]-2-oxohexan-3-yl]-2-[(1R)-1-hydroxyethyl]-4-oxooctanamide.

What is the SMILES notation for (2S,5S)-5-amino-N-[(3S)-1-[(3S,6S,9S,12S,15R,20S,23S)-9-benzyl-20-[(1R)-1-hydroxyethyl]-6-(2-methylpropyl)-2,5,8,11,14,19,22-heptaoxo-3,12,23-tripropyl-1,4,7,13,18-pentazacyclotricos-15-yl]-2-oxohexan-3-yl]-2-[(1R)-1-hydroxyethyl]-4-oxooctanamide?

The canonical SMILES for (2S,5S)-5-amino-N-[(3S)-1-[(3S,6S,9S,12S,15R,20S,23S)-9-benzyl-20-[(1R)-1-hydroxyethyl]-6-(2-methylpropyl)-2,5,8,11,14,19,22-heptaoxo-3,12,23-tripropyl-1,4,7,13,18-pentazacyclotricos-15-yl]-2-oxohexan-3-yl]-2-[(1R)-1-hydroxyethyl]-4-oxooctanamide is CCC[C@@H]1NC(=O)[C@@H](CC(=O)[C@H](CCC)NC(=O)[C@@H](CC(=O)[C@@H](N)CCC)[C@@H](C)O)CCNC(=O)[C@H]([C@@H](C)O)CC(=O)[C@H](CCC)NC(=O)[C@H](CCC)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc2ccccc2)CC1=O.

What is the InChIKey of (2S,5S)-5-amino-N-[(3S)-1-[(3S,6S,9S,12S,15R,20S,23S)-9-benzyl-20-[(1R)-1-hydroxyethyl]-6-(2-methylpropyl)-2,5,8,11,14,19,22-heptaoxo-3,12,23-tripropyl-1,4,7,13,18-pentazacyclotricos-15-yl]-2-oxohexan-3-yl]-2-[(1R)-1-hydroxyethyl]-4-oxooctanamide?

The InChIKey is GRYGDMXAFMGDSI-UNVSXKDMSA-N. The full InChI is InChI=1S/C56H91N7O12/c1-10-18-41(57)47(66)31-40(35(9)65)54(73)60-43(20-12-3)48(67)29-37-25-26-58-53(72)39(34(8)64)32-50(69)44(21-13-4)61-55(74)45(22-14-5)62-56(75)46(27-33(6)7)63-52(71)38(28-36-23-16-15-17-24-36)30-49(68)42(19-11-2)59-51(37)70/h15-17,23-24,33-35,37-46,64-65H,10-14,18-22,25-32,57H2,1-9H3,(H,58,72)(H,59,70)(H,60,73)(H,61,74)(H,62,75)(H,63,71)/t34-,35-,37-,38+,39+,40+,41+,42+,43+,44+,45+,46+/m1/s1.

What are the key properties of (2S,5S)-5-amino-N-[(3S)-1-[(3S,6S,9S,12S,15R,20S,23S)-9-benzyl-20-[(1R)-1-hydroxyethyl]-6-(2-methylpropyl)-2,5,8,11,14,19,22-heptaoxo-3,12,23-tripropyl-1,4,7,13,18-pentazacyclotricos-15-yl]-2-oxohexan-3-yl]-2-[(1R)-1-hydroxyethyl]-4-oxooctanamide?

(2S,5S)-5-amino-N-[(3S)-1-[(3S,6S,9S,12S,15R,20S,23S)-9-benzyl-20-[(1R)-1-hydroxyethyl]-6-(2-methylpropyl)-2,5,8,11,14,19,22-heptaoxo-3,12,23-tripropyl-1,4,7,13,18-pentazacyclotricos-15-yl]-2-oxohexan-3-yl]-2-[(1R)-1-hydroxyethyl]-4-oxooctanamide has a molecular weight of 1054.38 g/mol, XLogP of 3.61, 24 rotatable bonds, 9 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,5S)-5-amino-N-[(3S)-1-[(3S,6S,9S,12S,15R,20S,23S)-9-benzyl-20-[(1R)-1-hydroxyethyl]-6-(2-methylpropyl)-2,5,8,11,14,19,22-heptaoxo-3,12,23-tripropyl-1,4,7,13,18-pentazacyclotricos-15-yl]-2-oxohexan-3-yl]-2-[(1R)-1-hydroxyethyl]-4-oxooctanamide is sourced from PubChem (CID 147696206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).