(3S)-4-[[(2S)-3-[4-[4-(4-aminobutoxy)-2-ethylphenyl]phenyl]-1-[[(2S)-1-amino-5-(3,5-dimethylphenyl)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-[[2-[[(2S,3R)-2-[[(2S)-2-[[(2S,3R)-2-[[2-[[(2S)-5-amino-2-methyl-5-oxopentanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]-3-(2-fluorophenyl)-2-methylpropanoyl]amino]-3-hydroxybutanoyl]amino]-2-formyl-3-hydroxypropyl]amino]-4-oxobutanoic acid

C68H94FN11O16 — CID 170211278

About (3S)-4-[[(2S)-3-[4-[4-(4-aminobutoxy)-2-ethylphenyl]phenyl]-1-[[(2S)-1-amino-5-(3,5-dimethylphenyl)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-[[2-[[(2S,3R)-2-[[(2S)-2-[[(2S,3R)-2-[[2-[[(2S)-5-amino-2-methyl-5-oxopentanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]-3-(2-fluorophenyl)-2-methylpropanoyl]amino]-3-hydroxybutanoyl]amino]-2-formyl-3-hydroxypropyl]amino]-4-oxobutanoic acid

(3S)-4-[[(2S)-3-[4-[4-(4-aminobutoxy)-2-ethylphenyl]phenyl]-1-[[(2S)-1-amino-5-(3,5-dimethylphenyl)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-[[2-[[(2S,3R)-2-[[(2S)-2-[[(2S,3R)-2-[[2-[[(2S)-5-amino-2-methyl-5-oxopentanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]-3-(2-fluorophenyl)-2-methylpropanoyl]amino]-3-hydroxybutanoyl]amino]-2-formyl-3-hydroxypropyl]amino]-4-oxobutanoic acid (PubChem CID 170211278) has the molecular formula C68H94FN11O16 and a molecular weight of 1340.56 g/mol. Its IUPAC name is (3S)-4-[[(2S)-3-[4-[4-(4-aminobutoxy)-2-ethylphenyl]phenyl]-1-[[(2S)-1-amino-5-(3,5-dimethylphenyl)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-[[2-[[(2S,3R)-2-[[(2S)-2-[[(2S,3R)-2-[[2-[[(2S)-5-amino-2-methyl-5-oxopentanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]-3-(2-fluorophenyl)-2-methylpropanoyl]amino]-3-hydroxybutanoyl]amino]-2-formyl-3-hydroxypropyl]amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: (3S)-4-[[(2S)-3-[4-[4-(4-aminobutoxy)-2-ethylphenyl]phenyl]-1-[[(2S)-1-amino-5-(3,5-dimethylphenyl)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-[[2-[[(2S,3R)-2-[[(2S)-2-[[(2S,3R)-2-[[2-[[(2S)-5-amino-2-methyl-5-oxopentanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]-3-(2-fluorophenyl)-2-methylpropanoyl]amino]-3-hydroxybutanoyl]amino]-2-formyl-3-hydroxypropyl]amino]-4-oxobutanoic acid
• PubChem CID: 170211278
• Molecular Formula: C68H94FN11O16
• Molecular Weight: 1340.56 g/mol
• Exact Mass: 1339.69
• IUPAC Name: (3S)-4-[[(2S)-3-[4-[4-(4-aminobutoxy)-2-ethylphenyl]phenyl]-1-[[(2S)-1-amino-5-(3,5-dimethylphenyl)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-[[2-[[(2S,3R)-2-[[(2S)-2-[[(2S,3R)-2-[[2-[[(2S)-5-amino-2-methyl-5-oxopentanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]-3-(2-fluorophenyl)-2-methylpropanoyl]amino]-3-hydroxybutanoyl]amino]-2-formyl-3-hydroxypropyl]amino]-4-oxobutanoic acid
• SMILES: CCc1cc(OCCCCN)ccc1-c1ccc(C[C@H](NC(=O)[C@H](CC(=O)O)NCC(C=O)(CO)NC(=O)[C@@H](NC(=O)[C@](C)(Cc2ccccc2F)NC(=O)[C@@H](NC(=O)CNC(=O)[C@@H](C)CCC(N)=O)[C@@H](C)O)[C@@H](C)O)C(=O)N[C@@H](CCCc2cc(C)cc(C)c2)C(N)=O)cc1
• InChI: InChI=1S/C68H94FN11O16/c1-8-46-32-49(96-27-12-11-26-70)23-24-50(46)47-21-19-44(20-22-47)31-54(63(92)75-52(60(72)89)17-13-14-45-29-39(2)28-40(3)30-45)76-62(91)53(33-57(87)88)74-36-68(37-81,38-82)80-65(94)59(43(6)84)78-66(95)67(7,34-48-15-9-10-16-51(48)69)79-64(93)58(42(5)83)77-56(86)35-73-61(90)41(4)18-25-55(71)85/h9-10,15-16,19-24,28-30,32,37,41-43,52-54,58-59,74,82-84H,8,11-14,17-18,25-27,31,33-36,38,70H2,1-7H3,(H2,71,85)(H2,72,89)(H,73,90)(H,75,92)(H,76,91)(H,77,86)(H,78,95)(H,79,93)(H,80,94)(H,87,88)/t41-,42+,43+,52-,53-,54-,58-,59-,67-,68?/m0/s1
• InChIKey: PBLAWXPOMFXFNJ-XWFPSVAGSA-N
• XLogP: 0.16
• TPSA: 452.22 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 17
• Rotatable Bonds: 42
• Heavy Atoms: 96
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1340.56
LogP ≤ 5	0.16
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S)-4-[[(2S)-3-[4-[4-(4-aminobutoxy)-2-ethylphenyl]phenyl]-1-[[(2S)-1-amino-5-(3,5-dimethylphenyl)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-[[2-[[(2S,3R)-2-[[(2S)-2-[[(2S,3R)-2-[[2-[[(2S)-5-amino-2-methyl-5-oxopentanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]-3-(2-fluorophenyl)-2-methylpropanoyl]amino]-3-hydroxybutanoyl]amino]-2-formyl-3-hydroxypropyl]amino]-4-oxobutanoic acid?

The IUPAC name of (3S)-4-[[(2S)-3-[4-[4-(4-aminobutoxy)-2-ethylphenyl]phenyl]-1-[[(2S)-1-amino-5-(3,5-dimethylphenyl)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-[[2-[[(2S,3R)-2-[[(2S)-2-[[(2S,3R)-2-[[2-[[(2S)-5-amino-2-methyl-5-oxopentanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]-3-(2-fluorophenyl)-2-methylpropanoyl]amino]-3-hydroxybutanoyl]amino]-2-formyl-3-hydroxypropyl]amino]-4-oxobutanoic acid (CID 170211278) is (3S)-4-[[(2S)-3-[4-[4-(4-aminobutoxy)-2-ethylphenyl]phenyl]-1-[[(2S)-1-amino-5-(3,5-dimethylphenyl)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-[[2-[[(2S,3R)-2-[[(2S)-2-[[(2S,3R)-2-[[2-[[(2S)-5-amino-2-methyl-5-oxopentanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]-3-(2-fluorophenyl)-2-methylpropanoyl]amino]-3-hydroxybutanoyl]amino]-2-formyl-3-hydroxypropyl]amino]-4-oxobutanoic acid.

What is the SMILES notation for (3S)-4-[[(2S)-3-[4-[4-(4-aminobutoxy)-2-ethylphenyl]phenyl]-1-[[(2S)-1-amino-5-(3,5-dimethylphenyl)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-[[2-[[(2S,3R)-2-[[(2S)-2-[[(2S,3R)-2-[[2-[[(2S)-5-amino-2-methyl-5-oxopentanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]-3-(2-fluorophenyl)-2-methylpropanoyl]amino]-3-hydroxybutanoyl]amino]-2-formyl-3-hydroxypropyl]amino]-4-oxobutanoic acid?

The canonical SMILES for (3S)-4-[[(2S)-3-[4-[4-(4-aminobutoxy)-2-ethylphenyl]phenyl]-1-[[(2S)-1-amino-5-(3,5-dimethylphenyl)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-[[2-[[(2S,3R)-2-[[(2S)-2-[[(2S,3R)-2-[[2-[[(2S)-5-amino-2-methyl-5-oxopentanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]-3-(2-fluorophenyl)-2-methylpropanoyl]amino]-3-hydroxybutanoyl]amino]-2-formyl-3-hydroxypropyl]amino]-4-oxobutanoic acid is CCc1cc(OCCCCN)ccc1-c1ccc(C[C@H](NC(=O)[C@H](CC(=O)O)NCC(C=O)(CO)NC(=O)[C@@H](NC(=O)[C@](C)(Cc2ccccc2F)NC(=O)[C@@H](NC(=O)CNC(=O)[C@@H](C)CCC(N)=O)[C@@H](C)O)[C@@H](C)O)C(=O)N[C@@H](CCCc2cc(C)cc(C)c2)C(N)=O)cc1.

What is the InChIKey of (3S)-4-[[(2S)-3-[4-[4-(4-aminobutoxy)-2-ethylphenyl]phenyl]-1-[[(2S)-1-amino-5-(3,5-dimethylphenyl)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-[[2-[[(2S,3R)-2-[[(2S)-2-[[(2S,3R)-2-[[2-[[(2S)-5-amino-2-methyl-5-oxopentanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]-3-(2-fluorophenyl)-2-methylpropanoyl]amino]-3-hydroxybutanoyl]amino]-2-formyl-3-hydroxypropyl]amino]-4-oxobutanoic acid?

The InChIKey is PBLAWXPOMFXFNJ-XWFPSVAGSA-N. The full InChI is InChI=1S/C68H94FN11O16/c1-8-46-32-49(96-27-12-11-26-70)23-24-50(46)47-21-19-44(20-22-47)31-54(63(92)75-52(60(72)89)17-13-14-45-29-39(2)28-40(3)30-45)76-62(91)53(33-57(87)88)74-36-68(37-81,38-82)80-65(94)59(43(6)84)78-66(95)67(7,34-48-15-9-10-16-51(48)69)79-64(93)58(42(5)83)77-56(86)35-73-61(90)41(4)18-25-55(71)85/h9-10,15-16,19-24,28-30,32,37,41-43,52-54,58-59,74,82-84H,8,11-14,17-18,25-27,31,33-36,38,70H2,1-7H3,(H2,71,85)(H2,72,89)(H,73,90)(H,75,92)(H,76,91)(H,77,86)(H,78,95)(H,79,93)(H,80,94)(H,87,88)/t41-,42+,43+,52-,53-,54-,58-,59-,67-,68?/m0/s1.

What are the key properties of (3S)-4-[[(2S)-3-[4-[4-(4-aminobutoxy)-2-ethylphenyl]phenyl]-1-[[(2S)-1-amino-5-(3,5-dimethylphenyl)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-[[2-[[(2S,3R)-2-[[(2S)-2-[[(2S,3R)-2-[[2-[[(2S)-5-amino-2-methyl-5-oxopentanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]-3-(2-fluorophenyl)-2-methylpropanoyl]amino]-3-hydroxybutanoyl]amino]-2-formyl-3-hydroxypropyl]amino]-4-oxobutanoic acid?

(3S)-4-[[(2S)-3-[4-[4-(4-aminobutoxy)-2-ethylphenyl]phenyl]-1-[[(2S)-1-amino-5-(3,5-dimethylphenyl)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-[[2-[[(2S,3R)-2-[[(2S)-2-[[(2S,3R)-2-[[2-[[(2S)-5-amino-2-methyl-5-oxopentanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]-3-(2-fluorophenyl)-2-methylpropanoyl]amino]-3-hydroxybutanoyl]amino]-2-formyl-3-hydroxypropyl]amino]-4-oxobutanoic acid has a molecular weight of 1340.56 g/mol, XLogP of 0.16, 42 rotatable bonds, 15 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-4-[[(2S)-3-[4-[4-(4-aminobutoxy)-2-ethylphenyl]phenyl]-1-[[(2S)-1-amino-5-(3,5-dimethylphenyl)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-[[2-[[(2S,3R)-2-[[(2S)-2-[[(2S,3R)-2-[[2-[[(2S)-5-amino-2-methyl-5-oxopentanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]-3-(2-fluorophenyl)-2-methylpropanoyl]amino]-3-hydroxybutanoyl]amino]-2-formyl-3-hydroxypropyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 170211278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).