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

C55H94N16O15 — CID 121446592

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

butyl 4-[[(2S)-4-amino-1-[[(2S)-1-[[(2S)-4-amino-1-oxo-1-[[(3S,6S,9S,12S,15R,18S,21S)-6,9,18-tris(2-aminoethyl)-15-benzyl-3-(1-hydroxyethyl)-12-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]butan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-4-oxobutanoate (PubChem CID 121446592) has the molecular formula C55H94N16O15 and a molecular weight of 1219.45 g/mol. Its IUPAC name is butyl 4-[[(2S)-4-amino-1-[[(2S)-1-[[(2S)-4-amino-1-oxo-1-[[(3S,6S,9S,12S,15R,18S,21S)-6,9,18-tris(2-aminoethyl)-15-benzyl-3-(1-hydroxyethyl)-12-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]butan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-4-oxobutanoate.

Molecular Properties

• Compound Name: butyl 4-[[(2S)-4-amino-1-[[(2S)-1-[[(2S)-4-amino-1-oxo-1-[[(3S,6S,9S,12S,15R,18S,21S)-6,9,18-tris(2-aminoethyl)-15-benzyl-3-(1-hydroxyethyl)-12-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]butan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-4-oxobutanoate
• PubChem CID: 121446592
• Molecular Formula: C55H94N16O15
• Molecular Weight: 1219.45 g/mol
• Exact Mass: 1218.71
• IUPAC Name: butyl 4-[[(2S)-4-amino-1-[[(2S)-1-[[(2S)-4-amino-1-oxo-1-[[(3S,6S,9S,12S,15R,18S,21S)-6,9,18-tris(2-aminoethyl)-15-benzyl-3-(1-hydroxyethyl)-12-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]butan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-4-oxobutanoate
• SMILES: CCCCOC(=O)CCC(=O)N[C@@H](CCN)C(=O)N[C@H](C(=O)N[C@@H](CCN)C(=O)N[C@H]1CCNC(=O)[C@H](C(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(C)O
• InChI: InChI=1S/C55H94N16O15/c1-6-7-27-86-43(75)14-13-42(74)62-34(15-21-56)50(80)71-45(32(5)73)55(85)67-37(18-24-59)47(77)66-39-20-26-61-54(84)44(31(4)72)70-51(81)38(19-25-60)64-46(76)35(16-22-57)65-52(82)40(28-30(2)3)68-53(83)41(29-33-11-9-8-10-12-33)69-48(78)36(17-23-58)63-49(39)79/h8-12,30-32,34-41,44-45,72-73H,6-7,13-29,56-60H2,1-5H3,(H,61,84)(H,62,74)(H,63,79)(H,64,76)(H,65,82)(H,66,77)(H,67,85)(H,68,83)(H,69,78)(H,70,81)(H,71,80)/t31?,32?,34-,35-,36-,37-,38-,39-,40-,41+,44-,45-/m0/s1
• InChIKey: ZIUNUFDKEQNYSH-RYHCREDMSA-N
• XLogP: -6.73
• TPSA: 516.96 Ų
• H-Bond Donors: 18
• H-Bond Acceptors: 20
• Rotatable Bonds: 29
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1219.45
LogP ≤ 5	-6.73
H-Bond Donors ≤ 5	18
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of butyl 4-[[(2S)-4-amino-1-[[(2S)-1-[[(2S)-4-amino-1-oxo-1-[[(3S,6S,9S,12S,15R,18S,21S)-6,9,18-tris(2-aminoethyl)-15-benzyl-3-(1-hydroxyethyl)-12-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]butan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-4-oxobutanoate (CID 121446592) is butyl 4-[[(2S)-4-amino-1-[[(2S)-1-[[(2S)-4-amino-1-oxo-1-[[(3S,6S,9S,12S,15R,18S,21S)-6,9,18-tris(2-aminoethyl)-15-benzyl-3-(1-hydroxyethyl)-12-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]butan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-4-oxobutanoate.

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

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

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

The InChIKey is ZIUNUFDKEQNYSH-RYHCREDMSA-N. The full InChI is InChI=1S/C55H94N16O15/c1-6-7-27-86-43(75)14-13-42(74)62-34(15-21-56)50(80)71-45(32(5)73)55(85)67-37(18-24-59)47(77)66-39-20-26-61-54(84)44(31(4)72)70-51(81)38(19-25-60)64-46(76)35(16-22-57)65-52(82)40(28-30(2)3)68-53(83)41(29-33-11-9-8-10-12-33)69-48(78)36(17-23-58)63-49(39)79/h8-12,30-32,34-41,44-45,72-73H,6-7,13-29,56-60H2,1-5H3,(H,61,84)(H,62,74)(H,63,79)(H,64,76)(H,65,82)(H,66,77)(H,67,85)(H,68,83)(H,69,78)(H,70,81)(H,71,80)/t31?,32?,34-,35-,36-,37-,38-,39-,40-,41+,44-,45-/m0/s1.

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

butyl 4-[[(2S)-4-amino-1-[[(2S)-1-[[(2S)-4-amino-1-oxo-1-[[(3S,6S,9S,12S,15R,18S,21S)-6,9,18-tris(2-aminoethyl)-15-benzyl-3-(1-hydroxyethyl)-12-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]butan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-4-oxobutanoate has a molecular weight of 1219.45 g/mol, XLogP of -6.73, 29 rotatable bonds, 18 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for butyl 4-[[(2S)-4-amino-1-[[(2S)-1-[[(2S)-4-amino-1-oxo-1-[[(3S,6S,9S,12S,15R,18S,21S)-6,9,18-tris(2-aminoethyl)-15-benzyl-3-(1-hydroxyethyl)-12-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]butan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-4-oxobutanoate is sourced from PubChem (CID 121446592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).