(2S,5S)-7-amino-2-(1-hydroxyethyl)-5-(octanoylamino)-4-oxo-N-[2-oxo-3-[(3S,6S,9S,12R,15R,18R,21R)-6,9,18-tris(2-aminoethyl)-15-benzyl-3-(1-hydroxyethyl)-12-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,16-pentazacyclotricos-21-yl]propyl]heptanamide

C57H95N11O13 — CID 167600215

About (2S,5S)-7-amino-2-(1-hydroxyethyl)-5-(octanoylamino)-4-oxo-N-[2-oxo-3-[(3S,6S,9S,12R,15R,18R,21R)-6,9,18-tris(2-aminoethyl)-15-benzyl-3-(1-hydroxyethyl)-12-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,16-pentazacyclotricos-21-yl]propyl]heptanamide

(2S,5S)-7-amino-2-(1-hydroxyethyl)-5-(octanoylamino)-4-oxo-N-[2-oxo-3-[(3S,6S,9S,12R,15R,18R,21R)-6,9,18-tris(2-aminoethyl)-15-benzyl-3-(1-hydroxyethyl)-12-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,16-pentazacyclotricos-21-yl]propyl]heptanamide (PubChem CID 167600215) has the molecular formula C57H95N11O13 and a molecular weight of 1142.45 g/mol. Its IUPAC name is (2S,5S)-7-amino-2-(1-hydroxyethyl)-5-(octanoylamino)-4-oxo-N-[2-oxo-3-[(3S,6S,9S,12R,15R,18R,21R)-6,9,18-tris(2-aminoethyl)-15-benzyl-3-(1-hydroxyethyl)-12-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,16-pentazacyclotricos-21-yl]propyl]heptanamide.

Molecular Properties

• Compound Name: (2S,5S)-7-amino-2-(1-hydroxyethyl)-5-(octanoylamino)-4-oxo-N-[2-oxo-3-[(3S,6S,9S,12R,15R,18R,21R)-6,9,18-tris(2-aminoethyl)-15-benzyl-3-(1-hydroxyethyl)-12-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,16-pentazacyclotricos-21-yl]propyl]heptanamide
• PubChem CID: 167600215
• Molecular Formula: C57H95N11O13
• Molecular Weight: 1142.45 g/mol
• Exact Mass: 1141.71
• IUPAC Name: (2S,5S)-7-amino-2-(1-hydroxyethyl)-5-(octanoylamino)-4-oxo-N-[2-oxo-3-[(3S,6S,9S,12R,15R,18R,21R)-6,9,18-tris(2-aminoethyl)-15-benzyl-3-(1-hydroxyethyl)-12-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,16-pentazacyclotricos-21-yl]propyl]heptanamide
• SMILES: CCCCCCCC(=O)N[C@@H](CCN)C(=O)C[C@H](C(=O)NCC(=O)C[C@H]1CCNC(=O)[C@H](C(C)O)NC(=O)[C@H](CCN)NC(=O)[C@H](CCN)NC(=O)[C@H](CC(C)C)CC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CCN)CC1=O)C(C)O
• InChI: InChI=1S/C57H95N11O13/c1-6-7-8-9-13-16-50(75)64-43(18-23-59)49(74)32-42(35(4)69)54(78)63-33-41(71)29-38-21-26-62-57(81)51(36(5)70)68-56(80)45(20-25-61)66-55(79)44(19-24-60)65-53(77)40(27-34(2)3)31-48(73)46(28-37-14-11-10-12-15-37)67-52(76)39(17-22-58)30-47(38)72/h10-12,14-15,34-36,38-40,42-46,51,69-70H,6-9,13,16-33,58-61H2,1-5H3,(H,62,81)(H,63,78)(H,64,75)(H,65,77)(H,66,79)(H,67,76)(H,68,80)/t35?,36?,38-,39-,40-,42+,43+,44+,45+,46-,51+/m1/s1
• InChIKey: DIHZWCNBCRBPFQ-NCUIUEKLSA-N
• XLogP: -0.85
• TPSA: 416.52 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 17
• Rotatable Bonds: 29
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1142.45
LogP ≤ 5	-0.85
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,5S)-7-amino-2-(1-hydroxyethyl)-5-(octanoylamino)-4-oxo-N-[2-oxo-3-[(3S,6S,9S,12R,15R,18R,21R)-6,9,18-tris(2-aminoethyl)-15-benzyl-3-(1-hydroxyethyl)-12-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,16-pentazacyclotricos-21-yl]propyl]heptanamide?

The IUPAC name of (2S,5S)-7-amino-2-(1-hydroxyethyl)-5-(octanoylamino)-4-oxo-N-[2-oxo-3-[(3S,6S,9S,12R,15R,18R,21R)-6,9,18-tris(2-aminoethyl)-15-benzyl-3-(1-hydroxyethyl)-12-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,16-pentazacyclotricos-21-yl]propyl]heptanamide (CID 167600215) is (2S,5S)-7-amino-2-(1-hydroxyethyl)-5-(octanoylamino)-4-oxo-N-[2-oxo-3-[(3S,6S,9S,12R,15R,18R,21R)-6,9,18-tris(2-aminoethyl)-15-benzyl-3-(1-hydroxyethyl)-12-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,16-pentazacyclotricos-21-yl]propyl]heptanamide.

What is the SMILES notation for (2S,5S)-7-amino-2-(1-hydroxyethyl)-5-(octanoylamino)-4-oxo-N-[2-oxo-3-[(3S,6S,9S,12R,15R,18R,21R)-6,9,18-tris(2-aminoethyl)-15-benzyl-3-(1-hydroxyethyl)-12-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,16-pentazacyclotricos-21-yl]propyl]heptanamide?

The canonical SMILES for (2S,5S)-7-amino-2-(1-hydroxyethyl)-5-(octanoylamino)-4-oxo-N-[2-oxo-3-[(3S,6S,9S,12R,15R,18R,21R)-6,9,18-tris(2-aminoethyl)-15-benzyl-3-(1-hydroxyethyl)-12-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,16-pentazacyclotricos-21-yl]propyl]heptanamide is CCCCCCCC(=O)N[C@@H](CCN)C(=O)C[C@H](C(=O)NCC(=O)C[C@H]1CCNC(=O)[C@H](C(C)O)NC(=O)[C@H](CCN)NC(=O)[C@H](CCN)NC(=O)[C@H](CC(C)C)CC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CCN)CC1=O)C(C)O.

What is the InChIKey of (2S,5S)-7-amino-2-(1-hydroxyethyl)-5-(octanoylamino)-4-oxo-N-[2-oxo-3-[(3S,6S,9S,12R,15R,18R,21R)-6,9,18-tris(2-aminoethyl)-15-benzyl-3-(1-hydroxyethyl)-12-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,16-pentazacyclotricos-21-yl]propyl]heptanamide?

The InChIKey is DIHZWCNBCRBPFQ-NCUIUEKLSA-N. The full InChI is InChI=1S/C57H95N11O13/c1-6-7-8-9-13-16-50(75)64-43(18-23-59)49(74)32-42(35(4)69)54(78)63-33-41(71)29-38-21-26-62-57(81)51(36(5)70)68-56(80)45(20-25-61)66-55(79)44(19-24-60)65-53(77)40(27-34(2)3)31-48(73)46(28-37-14-11-10-12-15-37)67-52(76)39(17-22-58)30-47(38)72/h10-12,14-15,34-36,38-40,42-46,51,69-70H,6-9,13,16-33,58-61H2,1-5H3,(H,62,81)(H,63,78)(H,64,75)(H,65,77)(H,66,79)(H,67,76)(H,68,80)/t35?,36?,38-,39-,40-,42+,43+,44+,45+,46-,51+/m1/s1.

What are the key properties of (2S,5S)-7-amino-2-(1-hydroxyethyl)-5-(octanoylamino)-4-oxo-N-[2-oxo-3-[(3S,6S,9S,12R,15R,18R,21R)-6,9,18-tris(2-aminoethyl)-15-benzyl-3-(1-hydroxyethyl)-12-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,16-pentazacyclotricos-21-yl]propyl]heptanamide?

(2S,5S)-7-amino-2-(1-hydroxyethyl)-5-(octanoylamino)-4-oxo-N-[2-oxo-3-[(3S,6S,9S,12R,15R,18R,21R)-6,9,18-tris(2-aminoethyl)-15-benzyl-3-(1-hydroxyethyl)-12-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,16-pentazacyclotricos-21-yl]propyl]heptanamide has a molecular weight of 1142.45 g/mol, XLogP of -0.85, 29 rotatable bonds, 13 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,5S)-7-amino-2-(1-hydroxyethyl)-5-(octanoylamino)-4-oxo-N-[2-oxo-3-[(3S,6S,9S,12R,15R,18R,21R)-6,9,18-tris(2-aminoethyl)-15-benzyl-3-(1-hydroxyethyl)-12-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,16-pentazacyclotricos-21-yl]propyl]heptanamide is sourced from PubChem (CID 167600215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).