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

C50H87N13O11 — CID 166983340

About (3R)-N-[(2R)-4-amino-1-oxo-1-[[(3S,6S,9S,12S,15R,18S,21S)-6,9,18-tris(2-aminoethyl)-12-[(1R)-1-hydroxyethyl]-3-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-15-(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)-12-[(1R)-1-hydroxyethyl]-3-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-15-(2-phenylethyl)-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]butan-2-yl]-3-hydroxydecanamide (PubChem CID 166983340) has the molecular formula C50H87N13O11 and a molecular weight of 1046.33 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)-12-[(1R)-1-hydroxyethyl]-3-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-15-(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)-12-[(1R)-1-hydroxyethyl]-3-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-15-(2-phenylethyl)-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]butan-2-yl]-3-hydroxydecanamide
• PubChem CID: 166983340
• Molecular Formula: C50H87N13O11
• Molecular Weight: 1046.33 g/mol
• Exact Mass: 1045.66
• IUPAC Name: (3R)-N-[(2R)-4-amino-1-oxo-1-[[(3S,6S,9S,12S,15R,18S,21S)-6,9,18-tris(2-aminoethyl)-12-[(1R)-1-hydroxyethyl]-3-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-15-(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](CC(C)C)NC(=O)[C@H](CCN)NC(=O)[C@H](CCN)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](CCc2ccccc2)NC(=O)[C@H](CCN)NC1=O
• InChI: InChI=1S/C50H87N13O11/c1-5-6-7-8-12-15-33(65)29-41(66)56-35(18-23-51)44(68)60-39-22-27-55-43(67)40(28-30(2)3)62-47(71)37(20-25-53)58-46(70)38(21-26-54)61-50(74)42(31(4)64)63-49(73)34(17-16-32-13-10-9-11-14-32)57-45(69)36(19-24-52)59-48(39)72/h9-11,13-14,30-31,33-40,42,64-65H,5-8,12,15-29,51-54H2,1-4H3,(H,55,67)(H,56,66)(H,57,69)(H,58,70)(H,59,72)(H,60,68)(H,61,74)(H,62,71)(H,63,73)/t31-,33-,34-,35-,36+,37+,38+,39+,40+,42+/m1/s1
• InChIKey: JKSQJJGESVTRNP-KJPVXICYSA-N
• XLogP: -3.05
• TPSA: 406.44 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 15
• Rotatable Bonds: 25
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1046.33
LogP ≤ 5	-3.05
H-Bond Donors ≤ 5	15
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)-12-[(1R)-1-hydroxyethyl]-3-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-15-(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)-12-[(1R)-1-hydroxyethyl]-3-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-15-(2-phenylethyl)-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]butan-2-yl]-3-hydroxydecanamide (CID 166983340) is (3R)-N-[(2R)-4-amino-1-oxo-1-[[(3S,6S,9S,12S,15R,18S,21S)-6,9,18-tris(2-aminoethyl)-12-[(1R)-1-hydroxyethyl]-3-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-15-(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)-12-[(1R)-1-hydroxyethyl]-3-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-15-(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)-12-[(1R)-1-hydroxyethyl]-3-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-15-(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](CC(C)C)NC(=O)[C@H](CCN)NC(=O)[C@H](CCN)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](CCc2ccccc2)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)-12-[(1R)-1-hydroxyethyl]-3-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-15-(2-phenylethyl)-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]butan-2-yl]-3-hydroxydecanamide?

The InChIKey is JKSQJJGESVTRNP-KJPVXICYSA-N. The full InChI is InChI=1S/C50H87N13O11/c1-5-6-7-8-12-15-33(65)29-41(66)56-35(18-23-51)44(68)60-39-22-27-55-43(67)40(28-30(2)3)62-47(71)37(20-25-53)58-46(70)38(21-26-54)61-50(74)42(31(4)64)63-49(73)34(17-16-32-13-10-9-11-14-32)57-45(69)36(19-24-52)59-48(39)72/h9-11,13-14,30-31,33-40,42,64-65H,5-8,12,15-29,51-54H2,1-4H3,(H,55,67)(H,56,66)(H,57,69)(H,58,70)(H,59,72)(H,60,68)(H,61,74)(H,62,71)(H,63,73)/t31-,33-,34-,35-,36+,37+,38+,39+,40+,42+/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)-12-[(1R)-1-hydroxyethyl]-3-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-15-(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)-12-[(1R)-1-hydroxyethyl]-3-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-15-(2-phenylethyl)-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]butan-2-yl]-3-hydroxydecanamide has a molecular weight of 1046.33 g/mol, XLogP of -3.05, 25 rotatable bonds, 15 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)-12-[(1R)-1-hydroxyethyl]-3-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-15-(2-phenylethyl)-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]butan-2-yl]-3-hydroxydecanamide is sourced from PubChem (CID 166983340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).