(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-(pyridin-3-ylmethyl)-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]butan-2-yl]-3-hydroxydecanamide

C53H86N14O10 — CID 155310595

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-(pyridin-3-ylmethyl)-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-(pyridin-3-ylmethyl)-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]butan-2-yl]-3-hydroxydecanamide (PubChem CID 155310595) has the molecular formula C53H86N14O10 and a molecular weight of 1079.36 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-(pyridin-3-ylmethyl)-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-(pyridin-3-ylmethyl)-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]butan-2-yl]-3-hydroxydecanamide
• PubChem CID: 155310595
• Molecular Formula: C53H86N14O10
• Molecular Weight: 1079.36 g/mol
• Exact Mass: 1078.67
• 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-(pyridin-3-ylmethyl)-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](Cc2cccnc2)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/C53H86N14O10/c1-4-5-6-7-11-16-36(68)31-45(69)60-37(17-22-54)47(71)64-41-21-27-59-46(70)43(30-35-15-12-26-58-32-35)66-49(73)39(19-24-56)61-48(72)38(18-23-55)63-52(76)42(28-33(2)3)65-53(77)44(29-34-13-9-8-10-14-34)67-50(74)40(20-25-57)62-51(41)75/h8-10,12-15,26,32-33,36-44,68H,4-7,11,16-25,27-31,54-57H2,1-3H3,(H,59,70)(H,60,69)(H,61,72)(H,62,75)(H,63,76)(H,64,71)(H,65,77)(H,66,73)(H,67,74)/t36-,37-,38+,39+,40+,41+,42+,43+,44-/m1/s1
• InChIKey: YHMBGAXKQGGILI-ZWKDPEGJSA-N
• XLogP: -2.18
• TPSA: 399.10 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 15
• Rotatable Bonds: 25
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1079.36
LogP ≤ 5	-2.18
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	15

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-(pyridin-3-ylmethyl)-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-(pyridin-3-ylmethyl)-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]butan-2-yl]-3-hydroxydecanamide (CID 155310595) 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-(pyridin-3-ylmethyl)-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-(pyridin-3-ylmethyl)-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-(pyridin-3-ylmethyl)-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](Cc2cccnc2)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-(pyridin-3-ylmethyl)-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]butan-2-yl]-3-hydroxydecanamide?

The InChIKey is YHMBGAXKQGGILI-ZWKDPEGJSA-N. The full InChI is InChI=1S/C53H86N14O10/c1-4-5-6-7-11-16-36(68)31-45(69)60-37(17-22-54)47(71)64-41-21-27-59-46(70)43(30-35-15-12-26-58-32-35)66-49(73)39(19-24-56)61-48(72)38(18-23-55)63-52(76)42(28-33(2)3)65-53(77)44(29-34-13-9-8-10-14-34)67-50(74)40(20-25-57)62-51(41)75/h8-10,12-15,26,32-33,36-44,68H,4-7,11,16-25,27-31,54-57H2,1-3H3,(H,59,70)(H,60,69)(H,61,72)(H,62,75)(H,63,76)(H,64,71)(H,65,77)(H,66,73)(H,67,74)/t36-,37-,38+,39+,40+,41+,42+,43+,44-/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-(pyridin-3-ylmethyl)-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-(pyridin-3-ylmethyl)-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]butan-2-yl]-3-hydroxydecanamide has a molecular weight of 1079.36 g/mol, XLogP of -2.18, 25 rotatable bonds, 14 hydrogen bond donors, and 15 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-(pyridin-3-ylmethyl)-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]butan-2-yl]-3-hydroxydecanamide is sourced from PubChem (CID 155310595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).