butyl (3S)-3-[[(2S)-6-amino-2-(ethynylamino)hexanoyl]amino]-4-[[(2S)-1-[4-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]phenoxy]butylamino]-4-butoxy-1,4-dioxobutan-2-yl]amino]-4-oxobutanoate

C60H79N11O8 — CID 90230615

About butyl (3S)-3-[[(2S)-6-amino-2-(ethynylamino)hexanoyl]amino]-4-[[(2S)-1-[4-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]phenoxy]butylamino]-4-butoxy-1,4-dioxobutan-2-yl]amino]-4-oxobutanoate

butyl (3S)-3-[[(2S)-6-amino-2-(ethynylamino)hexanoyl]amino]-4-[[(2S)-1-[4-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]phenoxy]butylamino]-4-butoxy-1,4-dioxobutan-2-yl]amino]-4-oxobutanoate (PubChem CID 90230615) has the molecular formula C60H79N11O8 and a molecular weight of 1082.36 g/mol. Its IUPAC name is butyl (3S)-3-[[(2S)-6-amino-2-(ethynylamino)hexanoyl]amino]-4-[[(2S)-1-[4-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]phenoxy]butylamino]-4-butoxy-1,4-dioxobutan-2-yl]amino]-4-oxobutanoate.

Molecular Properties

• Compound Name: butyl (3S)-3-[[(2S)-6-amino-2-(ethynylamino)hexanoyl]amino]-4-[[(2S)-1-[4-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]phenoxy]butylamino]-4-butoxy-1,4-dioxobutan-2-yl]amino]-4-oxobutanoate
• PubChem CID: 90230615
• Molecular Formula: C60H79N11O8
• Molecular Weight: 1082.36 g/mol
• Exact Mass: 1081.61
• IUPAC Name: butyl (3S)-3-[[(2S)-6-amino-2-(ethynylamino)hexanoyl]amino]-4-[[(2S)-1-[4-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]phenoxy]butylamino]-4-butoxy-1,4-dioxobutan-2-yl]amino]-4-oxobutanoate
• SMILES: C#CN[C@@H](CCCCN)C(=O)N[C@@H](CC(=O)OCCCC)C(=O)N[C@@H](CC(=O)OCCCC)C(=O)NCCCCOc1cc(CN(Cc2ccccn2)Cc2ccccn2)cc(CN(Cc2ccccn2)Cc2ccccn2)c1
• InChI: InChI=1S/C60H79N11O8/c1-4-7-32-78-56(72)38-54(68-60(76)55(39-57(73)79-33-8-5-2)69-59(75)53(62-6-3)25-9-14-26-61)58(74)67-31-19-20-34-77-52-36-46(40-70(42-48-21-10-15-27-63-48)43-49-22-11-16-28-64-49)35-47(37-52)41-71(44-50-23-12-17-29-65-50)45-51-24-13-18-30-66-51/h3,10-13,15-18,21-24,27-30,35-37,53-55,62H,4-5,7-9,14,19-20,25-26,31-34,38-45,61H2,1-2H3,(H,67,74)(H,68,76)(H,69,75)/t53-,54-,55-/m0/s1
• InChIKey: RZTOJCYBGRIPFE-JAZQDMDPSA-N
• XLogP: 6.06
• TPSA: 245.22 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 16
• Rotatable Bonds: 38
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1082.36
LogP ≤ 5	6.06
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of butyl (3S)-3-[[(2S)-6-amino-2-(ethynylamino)hexanoyl]amino]-4-[[(2S)-1-[4-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]phenoxy]butylamino]-4-butoxy-1,4-dioxobutan-2-yl]amino]-4-oxobutanoate?

The IUPAC name of butyl (3S)-3-[[(2S)-6-amino-2-(ethynylamino)hexanoyl]amino]-4-[[(2S)-1-[4-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]phenoxy]butylamino]-4-butoxy-1,4-dioxobutan-2-yl]amino]-4-oxobutanoate (CID 90230615) is butyl (3S)-3-[[(2S)-6-amino-2-(ethynylamino)hexanoyl]amino]-4-[[(2S)-1-[4-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]phenoxy]butylamino]-4-butoxy-1,4-dioxobutan-2-yl]amino]-4-oxobutanoate.

What is the SMILES notation for butyl (3S)-3-[[(2S)-6-amino-2-(ethynylamino)hexanoyl]amino]-4-[[(2S)-1-[4-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]phenoxy]butylamino]-4-butoxy-1,4-dioxobutan-2-yl]amino]-4-oxobutanoate?

The canonical SMILES for butyl (3S)-3-[[(2S)-6-amino-2-(ethynylamino)hexanoyl]amino]-4-[[(2S)-1-[4-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]phenoxy]butylamino]-4-butoxy-1,4-dioxobutan-2-yl]amino]-4-oxobutanoate is C#CN[C@@H](CCCCN)C(=O)N[C@@H](CC(=O)OCCCC)C(=O)N[C@@H](CC(=O)OCCCC)C(=O)NCCCCOc1cc(CN(Cc2ccccn2)Cc2ccccn2)cc(CN(Cc2ccccn2)Cc2ccccn2)c1.

What is the InChIKey of butyl (3S)-3-[[(2S)-6-amino-2-(ethynylamino)hexanoyl]amino]-4-[[(2S)-1-[4-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]phenoxy]butylamino]-4-butoxy-1,4-dioxobutan-2-yl]amino]-4-oxobutanoate?

The InChIKey is RZTOJCYBGRIPFE-JAZQDMDPSA-N. The full InChI is InChI=1S/C60H79N11O8/c1-4-7-32-78-56(72)38-54(68-60(76)55(39-57(73)79-33-8-5-2)69-59(75)53(62-6-3)25-9-14-26-61)58(74)67-31-19-20-34-77-52-36-46(40-70(42-48-21-10-15-27-63-48)43-49-22-11-16-28-64-49)35-47(37-52)41-71(44-50-23-12-17-29-65-50)45-51-24-13-18-30-66-51/h3,10-13,15-18,21-24,27-30,35-37,53-55,62H,4-5,7-9,14,19-20,25-26,31-34,38-45,61H2,1-2H3,(H,67,74)(H,68,76)(H,69,75)/t53-,54-,55-/m0/s1.

What are the key properties of butyl (3S)-3-[[(2S)-6-amino-2-(ethynylamino)hexanoyl]amino]-4-[[(2S)-1-[4-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]phenoxy]butylamino]-4-butoxy-1,4-dioxobutan-2-yl]amino]-4-oxobutanoate?

butyl (3S)-3-[[(2S)-6-amino-2-(ethynylamino)hexanoyl]amino]-4-[[(2S)-1-[4-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]phenoxy]butylamino]-4-butoxy-1,4-dioxobutan-2-yl]amino]-4-oxobutanoate has a molecular weight of 1082.36 g/mol, XLogP of 6.06, 38 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for butyl (3S)-3-[[(2S)-6-amino-2-(ethynylamino)hexanoyl]amino]-4-[[(2S)-1-[4-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]phenoxy]butylamino]-4-butoxy-1,4-dioxobutan-2-yl]amino]-4-oxobutanoate is sourced from PubChem (CID 90230615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).