(2R)-2-(2-aminoethyl)-N-[(2R,3S,6S)-8-amino-2-hydroxy-4-oxo-6-[[(2S,7S,10S,13S,16S,19S,22R)-10,19,22-tris(2-aminoethyl)-13-benzyl-2,16-bis[(1R)-1-hydroxyethyl]-3,8,11,14,17,20,23-heptaoxo-1,4,9,15,18-pentazacyclotricos-7-yl]carbamoyl]octan-3-yl]-4-oxoundecanamide

C57H96N12O14 — CID 161497848

About (2R)-2-(2-aminoethyl)-N-[(2R,3S,6S)-8-amino-2-hydroxy-4-oxo-6-[[(2S,7S,10S,13S,16S,19S,22R)-10,19,22-tris(2-aminoethyl)-13-benzyl-2,16-bis[(1R)-1-hydroxyethyl]-3,8,11,14,17,20,23-heptaoxo-1,4,9,15,18-pentazacyclotricos-7-yl]carbamoyl]octan-3-yl]-4-oxoundecanamide

(2R)-2-(2-aminoethyl)-N-[(2R,3S,6S)-8-amino-2-hydroxy-4-oxo-6-[[(2S,7S,10S,13S,16S,19S,22R)-10,19,22-tris(2-aminoethyl)-13-benzyl-2,16-bis[(1R)-1-hydroxyethyl]-3,8,11,14,17,20,23-heptaoxo-1,4,9,15,18-pentazacyclotricos-7-yl]carbamoyl]octan-3-yl]-4-oxoundecanamide (PubChem CID 161497848) has the molecular formula C57H96N12O14 and a molecular weight of 1173.46 g/mol. Its IUPAC name is (2R)-2-(2-aminoethyl)-N-[(2R,3S,6S)-8-amino-2-hydroxy-4-oxo-6-[[(2S,7S,10S,13S,16S,19S,22R)-10,19,22-tris(2-aminoethyl)-13-benzyl-2,16-bis[(1R)-1-hydroxyethyl]-3,8,11,14,17,20,23-heptaoxo-1,4,9,15,18-pentazacyclotricos-7-yl]carbamoyl]octan-3-yl]-4-oxoundecanamide.

Molecular Properties

• Compound Name: (2R)-2-(2-aminoethyl)-N-[(2R,3S,6S)-8-amino-2-hydroxy-4-oxo-6-[[(2S,7S,10S,13S,16S,19S,22R)-10,19,22-tris(2-aminoethyl)-13-benzyl-2,16-bis[(1R)-1-hydroxyethyl]-3,8,11,14,17,20,23-heptaoxo-1,4,9,15,18-pentazacyclotricos-7-yl]carbamoyl]octan-3-yl]-4-oxoundecanamide
• PubChem CID: 161497848
• Molecular Formula: C57H96N12O14
• Molecular Weight: 1173.46 g/mol
• Exact Mass: 1172.72
• IUPAC Name: (2R)-2-(2-aminoethyl)-N-[(2R,3S,6S)-8-amino-2-hydroxy-4-oxo-6-[[(2S,7S,10S,13S,16S,19S,22R)-10,19,22-tris(2-aminoethyl)-13-benzyl-2,16-bis[(1R)-1-hydroxyethyl]-3,8,11,14,17,20,23-heptaoxo-1,4,9,15,18-pentazacyclotricos-7-yl]carbamoyl]octan-3-yl]-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)CC(=O)[C@H](CCN)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](Cc2ccccc2)CC(=O)[C@H](CCN)NC1=O)[C@@H](C)O
• InChI: InChI=1S/C57H96N12O14/c1-5-6-7-8-12-15-41(73)29-37(16-22-58)52(78)67-48(33(2)70)47(76)31-39(18-24-60)51(77)66-44-21-27-63-56(82)49(34(3)71)68-53(79)38(17-23-59)30-45(74)43(20-26-62)65-57(83)50(35(4)72)69-54(80)40(28-36-13-10-9-11-14-36)32-46(75)42(19-25-61)64-55(44)81/h9-11,13-14,33-35,37-40,42-44,48-50,70-72H,5-8,12,15-32,58-62H2,1-4H3,(H,63,82)(H,64,81)(H,65,83)(H,66,77)(H,67,78)(H,68,79)(H,69,80)/t33-,34-,35-,37-,38-,39+,40+,42+,43+,44+,48+,49+,50+/m1/s1
• InChIKey: JOKGQOGOKWMTBF-RIGOSSHMSA-N
• XLogP: -2.79
• TPSA: 462.77 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 19
• Rotatable Bonds: 30
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1173.46
LogP ≤ 5	-2.79
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(2-aminoethyl)-N-[(2R,3S,6S)-8-amino-2-hydroxy-4-oxo-6-[[(2S,7S,10S,13S,16S,19S,22R)-10,19,22-tris(2-aminoethyl)-13-benzyl-2,16-bis[(1R)-1-hydroxyethyl]-3,8,11,14,17,20,23-heptaoxo-1,4,9,15,18-pentazacyclotricos-7-yl]carbamoyl]octan-3-yl]-4-oxoundecanamide?

The IUPAC name of (2R)-2-(2-aminoethyl)-N-[(2R,3S,6S)-8-amino-2-hydroxy-4-oxo-6-[[(2S,7S,10S,13S,16S,19S,22R)-10,19,22-tris(2-aminoethyl)-13-benzyl-2,16-bis[(1R)-1-hydroxyethyl]-3,8,11,14,17,20,23-heptaoxo-1,4,9,15,18-pentazacyclotricos-7-yl]carbamoyl]octan-3-yl]-4-oxoundecanamide (CID 161497848) is (2R)-2-(2-aminoethyl)-N-[(2R,3S,6S)-8-amino-2-hydroxy-4-oxo-6-[[(2S,7S,10S,13S,16S,19S,22R)-10,19,22-tris(2-aminoethyl)-13-benzyl-2,16-bis[(1R)-1-hydroxyethyl]-3,8,11,14,17,20,23-heptaoxo-1,4,9,15,18-pentazacyclotricos-7-yl]carbamoyl]octan-3-yl]-4-oxoundecanamide.

What is the SMILES notation for (2R)-2-(2-aminoethyl)-N-[(2R,3S,6S)-8-amino-2-hydroxy-4-oxo-6-[[(2S,7S,10S,13S,16S,19S,22R)-10,19,22-tris(2-aminoethyl)-13-benzyl-2,16-bis[(1R)-1-hydroxyethyl]-3,8,11,14,17,20,23-heptaoxo-1,4,9,15,18-pentazacyclotricos-7-yl]carbamoyl]octan-3-yl]-4-oxoundecanamide?

The canonical SMILES for (2R)-2-(2-aminoethyl)-N-[(2R,3S,6S)-8-amino-2-hydroxy-4-oxo-6-[[(2S,7S,10S,13S,16S,19S,22R)-10,19,22-tris(2-aminoethyl)-13-benzyl-2,16-bis[(1R)-1-hydroxyethyl]-3,8,11,14,17,20,23-heptaoxo-1,4,9,15,18-pentazacyclotricos-7-yl]carbamoyl]octan-3-yl]-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)CC(=O)[C@H](CCN)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](Cc2ccccc2)CC(=O)[C@H](CCN)NC1=O)[C@@H](C)O.

What is the InChIKey of (2R)-2-(2-aminoethyl)-N-[(2R,3S,6S)-8-amino-2-hydroxy-4-oxo-6-[[(2S,7S,10S,13S,16S,19S,22R)-10,19,22-tris(2-aminoethyl)-13-benzyl-2,16-bis[(1R)-1-hydroxyethyl]-3,8,11,14,17,20,23-heptaoxo-1,4,9,15,18-pentazacyclotricos-7-yl]carbamoyl]octan-3-yl]-4-oxoundecanamide?

The InChIKey is JOKGQOGOKWMTBF-RIGOSSHMSA-N. The full InChI is InChI=1S/C57H96N12O14/c1-5-6-7-8-12-15-41(73)29-37(16-22-58)52(78)67-48(33(2)70)47(76)31-39(18-24-60)51(77)66-44-21-27-63-56(82)49(34(3)71)68-53(79)38(17-23-59)30-45(74)43(20-26-62)65-57(83)50(35(4)72)69-54(80)40(28-36-13-10-9-11-14-36)32-46(75)42(19-25-61)64-55(44)81/h9-11,13-14,33-35,37-40,42-44,48-50,70-72H,5-8,12,15-32,58-62H2,1-4H3,(H,63,82)(H,64,81)(H,65,83)(H,66,77)(H,67,78)(H,68,79)(H,69,80)/t33-,34-,35-,37-,38-,39+,40+,42+,43+,44+,48+,49+,50+/m1/s1.

What are the key properties of (2R)-2-(2-aminoethyl)-N-[(2R,3S,6S)-8-amino-2-hydroxy-4-oxo-6-[[(2S,7S,10S,13S,16S,19S,22R)-10,19,22-tris(2-aminoethyl)-13-benzyl-2,16-bis[(1R)-1-hydroxyethyl]-3,8,11,14,17,20,23-heptaoxo-1,4,9,15,18-pentazacyclotricos-7-yl]carbamoyl]octan-3-yl]-4-oxoundecanamide?

(2R)-2-(2-aminoethyl)-N-[(2R,3S,6S)-8-amino-2-hydroxy-4-oxo-6-[[(2S,7S,10S,13S,16S,19S,22R)-10,19,22-tris(2-aminoethyl)-13-benzyl-2,16-bis[(1R)-1-hydroxyethyl]-3,8,11,14,17,20,23-heptaoxo-1,4,9,15,18-pentazacyclotricos-7-yl]carbamoyl]octan-3-yl]-4-oxoundecanamide has a molecular weight of 1173.46 g/mol, XLogP of -2.79, 30 rotatable bonds, 15 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-(2-aminoethyl)-N-[(2R,3S,6S)-8-amino-2-hydroxy-4-oxo-6-[[(2S,7S,10S,13S,16S,19S,22R)-10,19,22-tris(2-aminoethyl)-13-benzyl-2,16-bis[(1R)-1-hydroxyethyl]-3,8,11,14,17,20,23-heptaoxo-1,4,9,15,18-pentazacyclotricos-7-yl]carbamoyl]octan-3-yl]-4-oxoundecanamide is sourced from PubChem (CID 161497848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).