(2S)-2-(2-aminoethyl)-N-[(2S,3R)-1-[[(2S)-4-amino-1-oxo-1-[[(3R,11R,14S,17S,20R,23R)-3,14,17-tris(2-aminoethyl)-23-benzyl-11-[(1S)-1-hydroxyethyl]-20-(2-methylpropyl)-2,5,10,13,16,19,22-heptaoxo-1,4,9,15,18-pentazacyclotricos-6-yl]amino]butan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]-9-methyl-4-oxodecanamide

C58H99N13O13 — CID 157091744

About (2S)-2-(2-aminoethyl)-N-[(2S,3R)-1-[[(2S)-4-amino-1-oxo-1-[[(3R,11R,14S,17S,20R,23R)-3,14,17-tris(2-aminoethyl)-23-benzyl-11-[(1S)-1-hydroxyethyl]-20-(2-methylpropyl)-2,5,10,13,16,19,22-heptaoxo-1,4,9,15,18-pentazacyclotricos-6-yl]amino]butan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]-9-methyl-4-oxodecanamide

(2S)-2-(2-aminoethyl)-N-[(2S,3R)-1-[[(2S)-4-amino-1-oxo-1-[[(3R,11R,14S,17S,20R,23R)-3,14,17-tris(2-aminoethyl)-23-benzyl-11-[(1S)-1-hydroxyethyl]-20-(2-methylpropyl)-2,5,10,13,16,19,22-heptaoxo-1,4,9,15,18-pentazacyclotricos-6-yl]amino]butan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]-9-methyl-4-oxodecanamide (PubChem CID 157091744) has the molecular formula C58H99N13O13 and a molecular weight of 1186.51 g/mol. Its IUPAC name is (2S)-2-(2-aminoethyl)-N-[(2S,3R)-1-[[(2S)-4-amino-1-oxo-1-[[(3R,11R,14S,17S,20R,23R)-3,14,17-tris(2-aminoethyl)-23-benzyl-11-[(1S)-1-hydroxyethyl]-20-(2-methylpropyl)-2,5,10,13,16,19,22-heptaoxo-1,4,9,15,18-pentazacyclotricos-6-yl]amino]butan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]-9-methyl-4-oxodecanamide.

Molecular Properties

• Compound Name: (2S)-2-(2-aminoethyl)-N-[(2S,3R)-1-[[(2S)-4-amino-1-oxo-1-[[(3R,11R,14S,17S,20R,23R)-3,14,17-tris(2-aminoethyl)-23-benzyl-11-[(1S)-1-hydroxyethyl]-20-(2-methylpropyl)-2,5,10,13,16,19,22-heptaoxo-1,4,9,15,18-pentazacyclotricos-6-yl]amino]butan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]-9-methyl-4-oxodecanamide
• PubChem CID: 157091744
• Molecular Formula: C58H99N13O13
• Molecular Weight: 1186.51 g/mol
• Exact Mass: 1185.75
• IUPAC Name: (2S)-2-(2-aminoethyl)-N-[(2S,3R)-1-[[(2S)-4-amino-1-oxo-1-[[(3R,11R,14S,17S,20R,23R)-3,14,17-tris(2-aminoethyl)-23-benzyl-11-[(1S)-1-hydroxyethyl]-20-(2-methylpropyl)-2,5,10,13,16,19,22-heptaoxo-1,4,9,15,18-pentazacyclotricos-6-yl]amino]butan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]-9-methyl-4-oxodecanamide
• SMILES: CC(C)CCCCC(=O)C[C@H](CCN)C(=O)N[C@H](C(=O)N[C@@H](CCN)C(=O)NC1CCNC(=O)[C@@H]([C@H](C)O)CC(=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)NC1=O)[C@@H](C)O
• InChI: InChI=1S/C58H99N13O13/c1-33(2)12-10-11-15-40(74)30-38(16-22-59)51(77)71-50(36(6)73)58(84)69-45(20-26-63)55(81)68-46-21-27-64-53(79)41(35(5)72)32-49(76)42(17-23-60)65-54(80)43(18-24-61)66-52(78)39(28-34(3)4)31-48(75)47(29-37-13-8-7-9-14-37)70-56(82)44(19-25-62)67-57(46)83/h7-9,13-14,33-36,38-39,41-47,50,72-73H,10-12,15-32,59-63H2,1-6H3,(H,64,79)(H,65,80)(H,66,78)(H,67,83)(H,68,81)(H,69,84)(H,70,82)(H,71,77)/t35-,36+,38-,39+,41+,42-,43-,44+,45-,46?,47+,50-/m0/s1
• InChIKey: KXMPOEKFPNVQSB-IKVUTWGJSA-N
• XLogP: -2.36
• TPSA: 454.57 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 18
• Rotatable Bonds: 29
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1186.51
LogP ≤ 5	-2.36
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 (2S)-2-(2-aminoethyl)-N-[(2S,3R)-1-[[(2S)-4-amino-1-oxo-1-[[(3R,11R,14S,17S,20R,23R)-3,14,17-tris(2-aminoethyl)-23-benzyl-11-[(1S)-1-hydroxyethyl]-20-(2-methylpropyl)-2,5,10,13,16,19,22-heptaoxo-1,4,9,15,18-pentazacyclotricos-6-yl]amino]butan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]-9-methyl-4-oxodecanamide?

The IUPAC name of (2S)-2-(2-aminoethyl)-N-[(2S,3R)-1-[[(2S)-4-amino-1-oxo-1-[[(3R,11R,14S,17S,20R,23R)-3,14,17-tris(2-aminoethyl)-23-benzyl-11-[(1S)-1-hydroxyethyl]-20-(2-methylpropyl)-2,5,10,13,16,19,22-heptaoxo-1,4,9,15,18-pentazacyclotricos-6-yl]amino]butan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]-9-methyl-4-oxodecanamide (CID 157091744) is (2S)-2-(2-aminoethyl)-N-[(2S,3R)-1-[[(2S)-4-amino-1-oxo-1-[[(3R,11R,14S,17S,20R,23R)-3,14,17-tris(2-aminoethyl)-23-benzyl-11-[(1S)-1-hydroxyethyl]-20-(2-methylpropyl)-2,5,10,13,16,19,22-heptaoxo-1,4,9,15,18-pentazacyclotricos-6-yl]amino]butan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]-9-methyl-4-oxodecanamide.

What is the SMILES notation for (2S)-2-(2-aminoethyl)-N-[(2S,3R)-1-[[(2S)-4-amino-1-oxo-1-[[(3R,11R,14S,17S,20R,23R)-3,14,17-tris(2-aminoethyl)-23-benzyl-11-[(1S)-1-hydroxyethyl]-20-(2-methylpropyl)-2,5,10,13,16,19,22-heptaoxo-1,4,9,15,18-pentazacyclotricos-6-yl]amino]butan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]-9-methyl-4-oxodecanamide?

The canonical SMILES for (2S)-2-(2-aminoethyl)-N-[(2S,3R)-1-[[(2S)-4-amino-1-oxo-1-[[(3R,11R,14S,17S,20R,23R)-3,14,17-tris(2-aminoethyl)-23-benzyl-11-[(1S)-1-hydroxyethyl]-20-(2-methylpropyl)-2,5,10,13,16,19,22-heptaoxo-1,4,9,15,18-pentazacyclotricos-6-yl]amino]butan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]-9-methyl-4-oxodecanamide is CC(C)CCCCC(=O)C[C@H](CCN)C(=O)N[C@H](C(=O)N[C@@H](CCN)C(=O)NC1CCNC(=O)[C@@H]([C@H](C)O)CC(=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)NC1=O)[C@@H](C)O.

What is the InChIKey of (2S)-2-(2-aminoethyl)-N-[(2S,3R)-1-[[(2S)-4-amino-1-oxo-1-[[(3R,11R,14S,17S,20R,23R)-3,14,17-tris(2-aminoethyl)-23-benzyl-11-[(1S)-1-hydroxyethyl]-20-(2-methylpropyl)-2,5,10,13,16,19,22-heptaoxo-1,4,9,15,18-pentazacyclotricos-6-yl]amino]butan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]-9-methyl-4-oxodecanamide?

The InChIKey is KXMPOEKFPNVQSB-IKVUTWGJSA-N. The full InChI is InChI=1S/C58H99N13O13/c1-33(2)12-10-11-15-40(74)30-38(16-22-59)51(77)71-50(36(6)73)58(84)69-45(20-26-63)55(81)68-46-21-27-64-53(79)41(35(5)72)32-49(76)42(17-23-60)65-54(80)43(18-24-61)66-52(78)39(28-34(3)4)31-48(75)47(29-37-13-8-7-9-14-37)70-56(82)44(19-25-62)67-57(46)83/h7-9,13-14,33-36,38-39,41-47,50,72-73H,10-12,15-32,59-63H2,1-6H3,(H,64,79)(H,65,80)(H,66,78)(H,67,83)(H,68,81)(H,69,84)(H,70,82)(H,71,77)/t35-,36+,38-,39+,41+,42-,43-,44+,45-,46?,47+,50-/m0/s1.

What are the key properties of (2S)-2-(2-aminoethyl)-N-[(2S,3R)-1-[[(2S)-4-amino-1-oxo-1-[[(3R,11R,14S,17S,20R,23R)-3,14,17-tris(2-aminoethyl)-23-benzyl-11-[(1S)-1-hydroxyethyl]-20-(2-methylpropyl)-2,5,10,13,16,19,22-heptaoxo-1,4,9,15,18-pentazacyclotricos-6-yl]amino]butan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]-9-methyl-4-oxodecanamide?

(2S)-2-(2-aminoethyl)-N-[(2S,3R)-1-[[(2S)-4-amino-1-oxo-1-[[(3R,11R,14S,17S,20R,23R)-3,14,17-tris(2-aminoethyl)-23-benzyl-11-[(1S)-1-hydroxyethyl]-20-(2-methylpropyl)-2,5,10,13,16,19,22-heptaoxo-1,4,9,15,18-pentazacyclotricos-6-yl]amino]butan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]-9-methyl-4-oxodecanamide has a molecular weight of 1186.51 g/mol, XLogP of -2.36, 29 rotatable bonds, 15 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-(2-aminoethyl)-N-[(2S,3R)-1-[[(2S)-4-amino-1-oxo-1-[[(3R,11R,14S,17S,20R,23R)-3,14,17-tris(2-aminoethyl)-23-benzyl-11-[(1S)-1-hydroxyethyl]-20-(2-methylpropyl)-2,5,10,13,16,19,22-heptaoxo-1,4,9,15,18-pentazacyclotricos-6-yl]amino]butan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]-9-methyl-4-oxodecanamide is sourced from PubChem (CID 157091744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).