(2R)-N-[(2R,3S,6R)-8-amino-6-[[(2S,5S,8S,11S,16S,19S,22S)-5,8-bis(2-aminoethyl)-11-[(1R)-1-hydroxyethyl]-19-(hydroxymethyl)-2,22-bis(2-methylpropyl)-3,6,9,12,17,20,23-heptaoxo-1,4,7,10,13,18-hexazacyclotricos-16-yl]carbamoyl]-2-hydroxy-4-oxooctan-3-yl]-2-(2-aminoethyl)-4-oxoundecanamide

C54H98N12O14 — CID 159319930

About (2R)-N-[(2R,3S,6R)-8-amino-6-[[(2S,5S,8S,11S,16S,19S,22S)-5,8-bis(2-aminoethyl)-11-[(1R)-1-hydroxyethyl]-19-(hydroxymethyl)-2,22-bis(2-methylpropyl)-3,6,9,12,17,20,23-heptaoxo-1,4,7,10,13,18-hexazacyclotricos-16-yl]carbamoyl]-2-hydroxy-4-oxooctan-3-yl]-2-(2-aminoethyl)-4-oxoundecanamide

(2R)-N-[(2R,3S,6R)-8-amino-6-[[(2S,5S,8S,11S,16S,19S,22S)-5,8-bis(2-aminoethyl)-11-[(1R)-1-hydroxyethyl]-19-(hydroxymethyl)-2,22-bis(2-methylpropyl)-3,6,9,12,17,20,23-heptaoxo-1,4,7,10,13,18-hexazacyclotricos-16-yl]carbamoyl]-2-hydroxy-4-oxooctan-3-yl]-2-(2-aminoethyl)-4-oxoundecanamide (PubChem CID 159319930) has the molecular formula C54H98N12O14 and a molecular weight of 1139.45 g/mol. Its IUPAC name is (2R)-N-[(2R,3S,6R)-8-amino-6-[[(2S,5S,8S,11S,16S,19S,22S)-5,8-bis(2-aminoethyl)-11-[(1R)-1-hydroxyethyl]-19-(hydroxymethyl)-2,22-bis(2-methylpropyl)-3,6,9,12,17,20,23-heptaoxo-1,4,7,10,13,18-hexazacyclotricos-16-yl]carbamoyl]-2-hydroxy-4-oxooctan-3-yl]-2-(2-aminoethyl)-4-oxoundecanamide.

Molecular Properties

• Compound Name: (2R)-N-[(2R,3S,6R)-8-amino-6-[[(2S,5S,8S,11S,16S,19S,22S)-5,8-bis(2-aminoethyl)-11-[(1R)-1-hydroxyethyl]-19-(hydroxymethyl)-2,22-bis(2-methylpropyl)-3,6,9,12,17,20,23-heptaoxo-1,4,7,10,13,18-hexazacyclotricos-16-yl]carbamoyl]-2-hydroxy-4-oxooctan-3-yl]-2-(2-aminoethyl)-4-oxoundecanamide
• PubChem CID: 159319930
• Molecular Formula: C54H98N12O14
• Molecular Weight: 1139.45 g/mol
• Exact Mass: 1138.73
• IUPAC Name: (2R)-N-[(2R,3S,6R)-8-amino-6-[[(2S,5S,8S,11S,16S,19S,22S)-5,8-bis(2-aminoethyl)-11-[(1R)-1-hydroxyethyl]-19-(hydroxymethyl)-2,22-bis(2-methylpropyl)-3,6,9,12,17,20,23-heptaoxo-1,4,7,10,13,18-hexazacyclotricos-16-yl]carbamoyl]-2-hydroxy-4-oxooctan-3-yl]-2-(2-aminoethyl)-4-oxoundecanamide
• SMILES: CCCCCCCC(=O)C[C@@H](CCN)C(=O)N[C@H](C(=O)C[C@@H](CCN)C(=O)N[C@H]1CCNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCN)NC(=O)[C@H](CCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(C)C)CC(=O)[C@H](CO)NC1=O)[C@@H](C)O
• InChI: InChI=1S/C54H98N12O14/c1-8-9-10-11-12-13-37(70)26-34(14-19-55)48(74)65-45(32(6)68)44(72)27-35(15-20-56)47(73)60-40-18-23-59-54(80)46(33(7)69)66-52(78)39(17-22-58)61-50(76)38(16-21-57)62-53(79)41(25-31(4)5)63-49(75)36(24-30(2)3)28-43(71)42(29-67)64-51(40)77/h30-36,38-42,45-46,67-69H,8-29,55-58H2,1-7H3,(H,59,80)(H,60,73)(H,61,76)(H,62,79)(H,63,75)(H,64,77)(H,65,74)(H,66,78)/t32-,33-,34-,35-,36+,38+,39+,40+,41+,42+,45+,46+/m1/s1
• InChIKey: WWSSOIYSAVDGKP-PEEOLZRFSA-N
• XLogP: -2.77
• TPSA: 448.78 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 18
• Rotatable Bonds: 30
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1139.45
LogP ≤ 5	-2.77
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(2R,3S,6R)-8-amino-6-[[(2S,5S,8S,11S,16S,19S,22S)-5,8-bis(2-aminoethyl)-11-[(1R)-1-hydroxyethyl]-19-(hydroxymethyl)-2,22-bis(2-methylpropyl)-3,6,9,12,17,20,23-heptaoxo-1,4,7,10,13,18-hexazacyclotricos-16-yl]carbamoyl]-2-hydroxy-4-oxooctan-3-yl]-2-(2-aminoethyl)-4-oxoundecanamide?

The IUPAC name of (2R)-N-[(2R,3S,6R)-8-amino-6-[[(2S,5S,8S,11S,16S,19S,22S)-5,8-bis(2-aminoethyl)-11-[(1R)-1-hydroxyethyl]-19-(hydroxymethyl)-2,22-bis(2-methylpropyl)-3,6,9,12,17,20,23-heptaoxo-1,4,7,10,13,18-hexazacyclotricos-16-yl]carbamoyl]-2-hydroxy-4-oxooctan-3-yl]-2-(2-aminoethyl)-4-oxoundecanamide (CID 159319930) is (2R)-N-[(2R,3S,6R)-8-amino-6-[[(2S,5S,8S,11S,16S,19S,22S)-5,8-bis(2-aminoethyl)-11-[(1R)-1-hydroxyethyl]-19-(hydroxymethyl)-2,22-bis(2-methylpropyl)-3,6,9,12,17,20,23-heptaoxo-1,4,7,10,13,18-hexazacyclotricos-16-yl]carbamoyl]-2-hydroxy-4-oxooctan-3-yl]-2-(2-aminoethyl)-4-oxoundecanamide.

What is the SMILES notation for (2R)-N-[(2R,3S,6R)-8-amino-6-[[(2S,5S,8S,11S,16S,19S,22S)-5,8-bis(2-aminoethyl)-11-[(1R)-1-hydroxyethyl]-19-(hydroxymethyl)-2,22-bis(2-methylpropyl)-3,6,9,12,17,20,23-heptaoxo-1,4,7,10,13,18-hexazacyclotricos-16-yl]carbamoyl]-2-hydroxy-4-oxooctan-3-yl]-2-(2-aminoethyl)-4-oxoundecanamide?

The canonical SMILES for (2R)-N-[(2R,3S,6R)-8-amino-6-[[(2S,5S,8S,11S,16S,19S,22S)-5,8-bis(2-aminoethyl)-11-[(1R)-1-hydroxyethyl]-19-(hydroxymethyl)-2,22-bis(2-methylpropyl)-3,6,9,12,17,20,23-heptaoxo-1,4,7,10,13,18-hexazacyclotricos-16-yl]carbamoyl]-2-hydroxy-4-oxooctan-3-yl]-2-(2-aminoethyl)-4-oxoundecanamide is CCCCCCCC(=O)C[C@@H](CCN)C(=O)N[C@H](C(=O)C[C@@H](CCN)C(=O)N[C@H]1CCNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCN)NC(=O)[C@H](CCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(C)C)CC(=O)[C@H](CO)NC1=O)[C@@H](C)O.

What is the InChIKey of (2R)-N-[(2R,3S,6R)-8-amino-6-[[(2S,5S,8S,11S,16S,19S,22S)-5,8-bis(2-aminoethyl)-11-[(1R)-1-hydroxyethyl]-19-(hydroxymethyl)-2,22-bis(2-methylpropyl)-3,6,9,12,17,20,23-heptaoxo-1,4,7,10,13,18-hexazacyclotricos-16-yl]carbamoyl]-2-hydroxy-4-oxooctan-3-yl]-2-(2-aminoethyl)-4-oxoundecanamide?

The InChIKey is WWSSOIYSAVDGKP-PEEOLZRFSA-N. The full InChI is InChI=1S/C54H98N12O14/c1-8-9-10-11-12-13-37(70)26-34(14-19-55)48(74)65-45(32(6)68)44(72)27-35(15-20-56)47(73)60-40-18-23-59-54(80)46(33(7)69)66-52(78)39(17-22-58)61-50(76)38(16-21-57)62-53(79)41(25-31(4)5)63-49(75)36(24-30(2)3)28-43(71)42(29-67)64-51(40)77/h30-36,38-42,45-46,67-69H,8-29,55-58H2,1-7H3,(H,59,80)(H,60,73)(H,61,76)(H,62,79)(H,63,75)(H,64,77)(H,65,74)(H,66,78)/t32-,33-,34-,35-,36+,38+,39+,40+,41+,42+,45+,46+/m1/s1.

What are the key properties of (2R)-N-[(2R,3S,6R)-8-amino-6-[[(2S,5S,8S,11S,16S,19S,22S)-5,8-bis(2-aminoethyl)-11-[(1R)-1-hydroxyethyl]-19-(hydroxymethyl)-2,22-bis(2-methylpropyl)-3,6,9,12,17,20,23-heptaoxo-1,4,7,10,13,18-hexazacyclotricos-16-yl]carbamoyl]-2-hydroxy-4-oxooctan-3-yl]-2-(2-aminoethyl)-4-oxoundecanamide?

(2R)-N-[(2R,3S,6R)-8-amino-6-[[(2S,5S,8S,11S,16S,19S,22S)-5,8-bis(2-aminoethyl)-11-[(1R)-1-hydroxyethyl]-19-(hydroxymethyl)-2,22-bis(2-methylpropyl)-3,6,9,12,17,20,23-heptaoxo-1,4,7,10,13,18-hexazacyclotricos-16-yl]carbamoyl]-2-hydroxy-4-oxooctan-3-yl]-2-(2-aminoethyl)-4-oxoundecanamide has a molecular weight of 1139.45 g/mol, XLogP of -2.77, 30 rotatable bonds, 15 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-[(2R,3S,6R)-8-amino-6-[[(2S,5S,8S,11S,16S,19S,22S)-5,8-bis(2-aminoethyl)-11-[(1R)-1-hydroxyethyl]-19-(hydroxymethyl)-2,22-bis(2-methylpropyl)-3,6,9,12,17,20,23-heptaoxo-1,4,7,10,13,18-hexazacyclotricos-16-yl]carbamoyl]-2-hydroxy-4-oxooctan-3-yl]-2-(2-aminoethyl)-4-oxoundecanamide is sourced from PubChem (CID 159319930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).