(3R)-N-[(2R)-4-amino-1-oxo-1-[[(3S,6S,9S,12S,15R,18S,21S)-6,9,18-tris(2-aminoethyl)-15-benzyl-12-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-3-(2-phenylethyl)-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]butan-2-yl]-3-hydroxydecanamide

C55H89N13O10 — CID 155310538

About (3R)-N-[(2R)-4-amino-1-oxo-1-[[(3S,6S,9S,12S,15R,18S,21S)-6,9,18-tris(2-aminoethyl)-15-benzyl-12-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-3-(2-phenylethyl)-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]butan-2-yl]-3-hydroxydecanamide

(3R)-N-[(2R)-4-amino-1-oxo-1-[[(3S,6S,9S,12S,15R,18S,21S)-6,9,18-tris(2-aminoethyl)-15-benzyl-12-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-3-(2-phenylethyl)-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]butan-2-yl]-3-hydroxydecanamide (PubChem CID 155310538) has the molecular formula C55H89N13O10 and a molecular weight of 1092.40 g/mol. Its IUPAC name is (3R)-N-[(2R)-4-amino-1-oxo-1-[[(3S,6S,9S,12S,15R,18S,21S)-6,9,18-tris(2-aminoethyl)-15-benzyl-12-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-3-(2-phenylethyl)-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]butan-2-yl]-3-hydroxydecanamide.

Molecular Properties

• Compound Name: (3R)-N-[(2R)-4-amino-1-oxo-1-[[(3S,6S,9S,12S,15R,18S,21S)-6,9,18-tris(2-aminoethyl)-15-benzyl-12-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-3-(2-phenylethyl)-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]butan-2-yl]-3-hydroxydecanamide
• PubChem CID: 155310538
• Molecular Formula: C55H89N13O10
• Molecular Weight: 1092.40 g/mol
• Exact Mass: 1091.69
• IUPAC Name: (3R)-N-[(2R)-4-amino-1-oxo-1-[[(3S,6S,9S,12S,15R,18S,21S)-6,9,18-tris(2-aminoethyl)-15-benzyl-12-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-3-(2-phenylethyl)-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]butan-2-yl]-3-hydroxydecanamide
• SMILES: CCCCCCC[C@@H](O)CC(=O)N[C@H](CCN)C(=O)N[C@H]1CCNC(=O)[C@H](CCc2ccccc2)NC(=O)[C@H](CCN)NC(=O)[C@H](CCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CCN)NC1=O
• InChI: InChI=1S/C55H89N13O10/c1-4-5-6-7-14-19-38(69)34-47(70)61-40(22-27-56)49(72)66-44-26-31-60-48(71)39(21-20-36-15-10-8-11-16-36)62-50(73)41(23-28-57)63-51(74)42(24-29-58)65-54(77)45(32-35(2)3)67-55(78)46(33-37-17-12-9-13-18-37)68-52(75)43(25-30-59)64-53(44)76/h8-13,15-18,35,38-46,69H,4-7,14,19-34,56-59H2,1-3H3,(H,60,71)(H,61,70)(H,62,73)(H,63,74)(H,64,76)(H,65,77)(H,66,72)(H,67,78)(H,68,75)/t38-,39+,40-,41+,42+,43+,44+,45+,46-/m1/s1
• InChIKey: JZOFJUDMAKIXKJ-MTBJHSAJSA-N
• XLogP: -1.19
• TPSA: 386.21 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 14
• Rotatable Bonds: 26
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1092.40
LogP ≤ 5	-1.19
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3R)-N-[(2R)-4-amino-1-oxo-1-[[(3S,6S,9S,12S,15R,18S,21S)-6,9,18-tris(2-aminoethyl)-15-benzyl-12-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-3-(2-phenylethyl)-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]butan-2-yl]-3-hydroxydecanamide?

The IUPAC name of (3R)-N-[(2R)-4-amino-1-oxo-1-[[(3S,6S,9S,12S,15R,18S,21S)-6,9,18-tris(2-aminoethyl)-15-benzyl-12-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-3-(2-phenylethyl)-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]butan-2-yl]-3-hydroxydecanamide (CID 155310538) is (3R)-N-[(2R)-4-amino-1-oxo-1-[[(3S,6S,9S,12S,15R,18S,21S)-6,9,18-tris(2-aminoethyl)-15-benzyl-12-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-3-(2-phenylethyl)-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]butan-2-yl]-3-hydroxydecanamide.

What is the SMILES notation for (3R)-N-[(2R)-4-amino-1-oxo-1-[[(3S,6S,9S,12S,15R,18S,21S)-6,9,18-tris(2-aminoethyl)-15-benzyl-12-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-3-(2-phenylethyl)-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]butan-2-yl]-3-hydroxydecanamide?

The canonical SMILES for (3R)-N-[(2R)-4-amino-1-oxo-1-[[(3S,6S,9S,12S,15R,18S,21S)-6,9,18-tris(2-aminoethyl)-15-benzyl-12-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-3-(2-phenylethyl)-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]butan-2-yl]-3-hydroxydecanamide is CCCCCCC[C@@H](O)CC(=O)N[C@H](CCN)C(=O)N[C@H]1CCNC(=O)[C@H](CCc2ccccc2)NC(=O)[C@H](CCN)NC(=O)[C@H](CCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CCN)NC1=O.

What is the InChIKey of (3R)-N-[(2R)-4-amino-1-oxo-1-[[(3S,6S,9S,12S,15R,18S,21S)-6,9,18-tris(2-aminoethyl)-15-benzyl-12-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-3-(2-phenylethyl)-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]butan-2-yl]-3-hydroxydecanamide?

The InChIKey is JZOFJUDMAKIXKJ-MTBJHSAJSA-N. The full InChI is InChI=1S/C55H89N13O10/c1-4-5-6-7-14-19-38(69)34-47(70)61-40(22-27-56)49(72)66-44-26-31-60-48(71)39(21-20-36-15-10-8-11-16-36)62-50(73)41(23-28-57)63-51(74)42(24-29-58)65-54(77)45(32-35(2)3)67-55(78)46(33-37-17-12-9-13-18-37)68-52(75)43(25-30-59)64-53(44)76/h8-13,15-18,35,38-46,69H,4-7,14,19-34,56-59H2,1-3H3,(H,60,71)(H,61,70)(H,62,73)(H,63,74)(H,64,76)(H,65,77)(H,66,72)(H,67,78)(H,68,75)/t38-,39+,40-,41+,42+,43+,44+,45+,46-/m1/s1.

What are the key properties of (3R)-N-[(2R)-4-amino-1-oxo-1-[[(3S,6S,9S,12S,15R,18S,21S)-6,9,18-tris(2-aminoethyl)-15-benzyl-12-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-3-(2-phenylethyl)-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]butan-2-yl]-3-hydroxydecanamide?

(3R)-N-[(2R)-4-amino-1-oxo-1-[[(3S,6S,9S,12S,15R,18S,21S)-6,9,18-tris(2-aminoethyl)-15-benzyl-12-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-3-(2-phenylethyl)-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]butan-2-yl]-3-hydroxydecanamide has a molecular weight of 1092.40 g/mol, XLogP of -1.19, 26 rotatable bonds, 14 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-N-[(2R)-4-amino-1-oxo-1-[[(3S,6S,9S,12S,15R,18S,21S)-6,9,18-tris(2-aminoethyl)-15-benzyl-12-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-3-(2-phenylethyl)-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]butan-2-yl]-3-hydroxydecanamide is sourced from PubChem (CID 155310538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).