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

C53H91N15O13 — CID 127032938

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

N-[(2R)-4-amino-1-[[(2S,3R)-3-hydroxy-1-oxo-1-[[2-oxo-2-[[(3S,6S,9S,12S,15R,18S,21S)-6,9,18-tris(2-aminoethyl)-15-benzyl-3-[(1R)-1-hydroxyethyl]-12-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]ethyl]amino]butan-2-yl]amino]-1-oxobutan-2-yl]octanamide (PubChem CID 127032938) has the molecular formula C53H91N15O13 and a molecular weight of 1146.40 g/mol. Its IUPAC name is N-[(2R)-4-amino-1-[[(2S,3R)-3-hydroxy-1-oxo-1-[[2-oxo-2-[[(3S,6S,9S,12S,15R,18S,21S)-6,9,18-tris(2-aminoethyl)-15-benzyl-3-[(1R)-1-hydroxyethyl]-12-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]ethyl]amino]butan-2-yl]amino]-1-oxobutan-2-yl]octanamide.

Molecular Properties

• Compound Name: N-[(2R)-4-amino-1-[[(2S,3R)-3-hydroxy-1-oxo-1-[[2-oxo-2-[[(3S,6S,9S,12S,15R,18S,21S)-6,9,18-tris(2-aminoethyl)-15-benzyl-3-[(1R)-1-hydroxyethyl]-12-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]ethyl]amino]butan-2-yl]amino]-1-oxobutan-2-yl]octanamide
• PubChem CID: 127032938
• Molecular Formula: C53H91N15O13
• Molecular Weight: 1146.40 g/mol
• Exact Mass: 1145.69
• IUPAC Name: N-[(2R)-4-amino-1-[[(2S,3R)-3-hydroxy-1-oxo-1-[[2-oxo-2-[[(3S,6S,9S,12S,15R,18S,21S)-6,9,18-tris(2-aminoethyl)-15-benzyl-3-[(1R)-1-hydroxyethyl]-12-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]ethyl]amino]butan-2-yl]amino]-1-oxobutan-2-yl]octanamide
• SMILES: CCCCCCCC(=O)N[C@H](CCN)C(=O)N[C@H](C(=O)NCC(=O)N[C@H]1CCNC(=O)[C@H]([C@@H](C)O)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)[C@@H](C)O
• InChI: InChI=1S/C53H91N15O13/c1-6-7-8-9-13-16-41(71)60-34(17-22-54)48(76)68-44(32(5)70)53(81)59-29-42(72)61-38-21-26-58-52(80)43(31(4)69)67-49(77)37(20-25-57)63-45(73)35(18-23-55)64-50(78)39(27-30(2)3)65-51(79)40(28-33-14-11-10-12-15-33)66-46(74)36(19-24-56)62-47(38)75/h10-12,14-15,30-32,34-40,43-44,69-70H,6-9,13,16-29,54-57H2,1-5H3,(H,58,80)(H,59,81)(H,60,71)(H,61,72)(H,62,75)(H,63,73)(H,64,78)(H,65,79)(H,66,74)(H,67,77)(H,68,76)/t31-,32-,34-,35+,36+,37+,38+,39+,40-,43+,44+/m1/s1
• InChIKey: FBKYLFOUSLTJBI-PUWRNWHASA-N
• XLogP: -5.21
• TPSA: 464.64 Ų
• H-Bond Donors: 17
• H-Bond Acceptors: 17
• Rotatable Bonds: 27
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1146.40
LogP ≤ 5	-5.21
H-Bond Donors ≤ 5	17
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-[(2R)-4-amino-1-[[(2S,3R)-3-hydroxy-1-oxo-1-[[2-oxo-2-[[(3S,6S,9S,12S,15R,18S,21S)-6,9,18-tris(2-aminoethyl)-15-benzyl-3-[(1R)-1-hydroxyethyl]-12-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]ethyl]amino]butan-2-yl]amino]-1-oxobutan-2-yl]octanamide (CID 127032938) is N-[(2R)-4-amino-1-[[(2S,3R)-3-hydroxy-1-oxo-1-[[2-oxo-2-[[(3S,6S,9S,12S,15R,18S,21S)-6,9,18-tris(2-aminoethyl)-15-benzyl-3-[(1R)-1-hydroxyethyl]-12-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]ethyl]amino]butan-2-yl]amino]-1-oxobutan-2-yl]octanamide.

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

The canonical SMILES for N-[(2R)-4-amino-1-[[(2S,3R)-3-hydroxy-1-oxo-1-[[2-oxo-2-[[(3S,6S,9S,12S,15R,18S,21S)-6,9,18-tris(2-aminoethyl)-15-benzyl-3-[(1R)-1-hydroxyethyl]-12-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]ethyl]amino]butan-2-yl]amino]-1-oxobutan-2-yl]octanamide is CCCCCCCC(=O)N[C@H](CCN)C(=O)N[C@H](C(=O)NCC(=O)N[C@H]1CCNC(=O)[C@H]([C@@H](C)O)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)[C@@H](C)O.

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

The InChIKey is FBKYLFOUSLTJBI-PUWRNWHASA-N. The full InChI is InChI=1S/C53H91N15O13/c1-6-7-8-9-13-16-41(71)60-34(17-22-54)48(76)68-44(32(5)70)53(81)59-29-42(72)61-38-21-26-58-52(80)43(31(4)69)67-49(77)37(20-25-57)63-45(73)35(18-23-55)64-50(78)39(27-30(2)3)65-51(79)40(28-33-14-11-10-12-15-33)66-46(74)36(19-24-56)62-47(38)75/h10-12,14-15,30-32,34-40,43-44,69-70H,6-9,13,16-29,54-57H2,1-5H3,(H,58,80)(H,59,81)(H,60,71)(H,61,72)(H,62,75)(H,63,73)(H,64,78)(H,65,79)(H,66,74)(H,67,77)(H,68,76)/t31-,32-,34-,35+,36+,37+,38+,39+,40-,43+,44+/m1/s1.

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

N-[(2R)-4-amino-1-[[(2S,3R)-3-hydroxy-1-oxo-1-[[2-oxo-2-[[(3S,6S,9S,12S,15R,18S,21S)-6,9,18-tris(2-aminoethyl)-15-benzyl-3-[(1R)-1-hydroxyethyl]-12-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]ethyl]amino]butan-2-yl]amino]-1-oxobutan-2-yl]octanamide has a molecular weight of 1146.40 g/mol, XLogP of -5.21, 27 rotatable bonds, 17 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2R)-4-amino-1-[[(2S,3R)-3-hydroxy-1-oxo-1-[[2-oxo-2-[[(3S,6S,9S,12S,15R,18S,21S)-6,9,18-tris(2-aminoethyl)-15-benzyl-3-[(1R)-1-hydroxyethyl]-12-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]ethyl]amino]butan-2-yl]amino]-1-oxobutan-2-yl]octanamide is sourced from PubChem (CID 127032938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).