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

C53H84N14O9 — CID 142575636

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

N-[(2R)-3-amino-1-oxo-1-[[(6S,9S,12S,15R,18S,21S)-6,9,18-tris(2-aminoethyl)-15-benzyl-3-(2,3-dihydro-1H-indol-3-ylmethyl)-12-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]propan-2-yl]octanamide (PubChem CID 142575636) has the molecular formula C53H84N14O9 and a molecular weight of 1061.34 g/mol. Its IUPAC name is N-[(2R)-3-amino-1-oxo-1-[[(6S,9S,12S,15R,18S,21S)-6,9,18-tris(2-aminoethyl)-15-benzyl-3-(2,3-dihydro-1H-indol-3-ylmethyl)-12-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]propan-2-yl]octanamide.

Molecular Properties

• Compound Name: N-[(2R)-3-amino-1-oxo-1-[[(6S,9S,12S,15R,18S,21S)-6,9,18-tris(2-aminoethyl)-15-benzyl-3-(2,3-dihydro-1H-indol-3-ylmethyl)-12-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]propan-2-yl]octanamide
• PubChem CID: 142575636
• Molecular Formula: C53H84N14O9
• Molecular Weight: 1061.34 g/mol
• Exact Mass: 1060.65
• IUPAC Name: N-[(2R)-3-amino-1-oxo-1-[[(6S,9S,12S,15R,18S,21S)-6,9,18-tris(2-aminoethyl)-15-benzyl-3-(2,3-dihydro-1H-indol-3-ylmethyl)-12-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]propan-2-yl]octanamide
• SMILES: CCCCCCCC(=O)N[C@H](CN)C(=O)N[C@H]1CCNC(=O)C(CC2CNc3ccccc32)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/C53H84N14O9/c1-4-5-6-7-11-18-45(68)60-44(30-57)53(76)64-40-22-26-58-46(69)43(29-34-31-59-36-17-13-12-16-35(34)36)67-49(72)39(21-25-56)61-47(70)37(19-23-54)63-51(74)41(27-32(2)3)65-52(75)42(28-33-14-9-8-10-15-33)66-48(71)38(20-24-55)62-50(40)73/h8-10,12-17,32,34,37-44,59H,4-7,11,18-31,54-57H2,1-3H3,(H,58,69)(H,60,68)(H,61,70)(H,62,73)(H,63,74)(H,64,76)(H,65,75)(H,66,71)(H,67,72)/t34?,37-,38-,39-,40-,41-,42+,43?,44+/m0/s1
• InChIKey: ZAQMFZUNHRBWLQ-WRHQPCDISA-N
• XLogP: -1.36
• TPSA: 378.01 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 14
• Rotatable Bonds: 22
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1061.34
LogP ≤ 5	-1.36
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 N-[(2R)-3-amino-1-oxo-1-[[(6S,9S,12S,15R,18S,21S)-6,9,18-tris(2-aminoethyl)-15-benzyl-3-(2,3-dihydro-1H-indol-3-ylmethyl)-12-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]propan-2-yl]octanamide?

The IUPAC name of N-[(2R)-3-amino-1-oxo-1-[[(6S,9S,12S,15R,18S,21S)-6,9,18-tris(2-aminoethyl)-15-benzyl-3-(2,3-dihydro-1H-indol-3-ylmethyl)-12-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]propan-2-yl]octanamide (CID 142575636) is N-[(2R)-3-amino-1-oxo-1-[[(6S,9S,12S,15R,18S,21S)-6,9,18-tris(2-aminoethyl)-15-benzyl-3-(2,3-dihydro-1H-indol-3-ylmethyl)-12-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]propan-2-yl]octanamide.

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

The canonical SMILES for N-[(2R)-3-amino-1-oxo-1-[[(6S,9S,12S,15R,18S,21S)-6,9,18-tris(2-aminoethyl)-15-benzyl-3-(2,3-dihydro-1H-indol-3-ylmethyl)-12-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]propan-2-yl]octanamide is CCCCCCCC(=O)N[C@H](CN)C(=O)N[C@H]1CCNC(=O)C(CC2CNc3ccccc32)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 N-[(2R)-3-amino-1-oxo-1-[[(6S,9S,12S,15R,18S,21S)-6,9,18-tris(2-aminoethyl)-15-benzyl-3-(2,3-dihydro-1H-indol-3-ylmethyl)-12-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]propan-2-yl]octanamide?

The InChIKey is ZAQMFZUNHRBWLQ-WRHQPCDISA-N. The full InChI is InChI=1S/C53H84N14O9/c1-4-5-6-7-11-18-45(68)60-44(30-57)53(76)64-40-22-26-58-46(69)43(29-34-31-59-36-17-13-12-16-35(34)36)67-49(72)39(21-25-56)61-47(70)37(19-23-54)63-51(74)41(27-32(2)3)65-52(75)42(28-33-14-9-8-10-15-33)66-48(71)38(20-24-55)62-50(40)73/h8-10,12-17,32,34,37-44,59H,4-7,11,18-31,54-57H2,1-3H3,(H,58,69)(H,60,68)(H,61,70)(H,62,73)(H,63,74)(H,64,76)(H,65,75)(H,66,71)(H,67,72)/t34?,37-,38-,39-,40-,41-,42+,43?,44+/m0/s1.

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

N-[(2R)-3-amino-1-oxo-1-[[(6S,9S,12S,15R,18S,21S)-6,9,18-tris(2-aminoethyl)-15-benzyl-3-(2,3-dihydro-1H-indol-3-ylmethyl)-12-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]propan-2-yl]octanamide has a molecular weight of 1061.34 g/mol, XLogP of -1.36, 22 rotatable bonds, 14 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2R)-3-amino-1-oxo-1-[[(6S,9S,12S,15R,18S,21S)-6,9,18-tris(2-aminoethyl)-15-benzyl-3-(2,3-dihydro-1H-indol-3-ylmethyl)-12-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]propan-2-yl]octanamide is sourced from PubChem (CID 142575636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).