[[amino-[4-[3-[1-[3-[4-[N'-[(2S)-2-amino-4-methylpentanoyl]oxycarbamimidoyl]phenoxy]propyl]piperidin-4-yl]propoxy]phenyl]methylidene]amino] (2S)-2-amino-4-methylpentanoate

C37H57N7O6 — CID 91345891

IUPAC[[amino-[4-[3-[1-[3-[4-[N'-[(2S)-2-amino-4-methylpentanoyl]oxycarbamimidoyl]phenoxy]propyl]piperidin-4-yl]propoxy]phenyl]methylidene]amino] (2S)-2-amino-4-methylpentanoate
SMILESCC(C)C[C@H](N)C(=O)ON=C(N)c1ccc(OCCCC2CCN(CCCOc3ccc(C(N)=NOC(=O)[C@@H](N)CC(C)C)cc3)CC2)cc1
InChIInChI=1S/C37H57N7O6/c1-25(2)23-32(38)36(45)49-42-34(40)28-8-12-30(13-9-28)47-21-5-7-27-16-19-44(20-17-27)18-6-22-48-31-14-10-29(11-15-31)35(41)43-50-37(46)33(39)24-26(3)4/h8-15,25-27,32-33H,5-7,16-24,38-39H2,1-4H3,(H2,40,42)(H2,41,43)/t32-,33-/m0/s1
InChIKeyFAAVMQILIYBCLS-LQJZCPKCSA-N
MW695.91 g/mol
LogP4.10
Rot. Bonds20

About [[amino-[4-[3-[1-[3-[4-[N'-[(2S)-2-amino-4-methylpentanoyl]oxycarbamimidoyl]phenoxy]propyl]piperidin-4-yl]propoxy]phenyl]methylidene]amino] (2S)-2-amino-4-methylpentanoate

[[amino-[4-[3-[1-[3-[4-[N'-[(2S)-2-amino-4-methylpentanoyl]oxycarbamimidoyl]phenoxy]propyl]piperidin-4-yl]propoxy]phenyl]methylidene]amino] (2S)-2-amino-4-methylpentanoate (PubChem CID 91345891) has the molecular formula C37H57N7O6 and a molecular weight of 695.91 g/mol. Its IUPAC name is [[amino-[4-[3-[1-[3-[4-[N'-[(2S)-2-amino-4-methylpentanoyl]oxycarbamimidoyl]phenoxy]propyl]piperidin-4-yl]propoxy]phenyl]methylidene]amino] (2S)-2-amino-4-methylpentanoate.

Molecular Properties

Compound Name[[amino-[4-[3-[1-[3-[4-[N'-[(2S)-2-amino-4-methylpentanoyl]oxycarbamimidoyl]phenoxy]propyl]piperidin-4-yl]propoxy]phenyl]methylidene]amino] (2S)-2-amino-4-methylpentanoate
PubChem CID91345891
Molecular FormulaC37H57N7O6
Molecular Weight695.91 g/mol
Exact Mass695.44
IUPAC Name[[amino-[4-[3-[1-[3-[4-[N'-[(2S)-2-amino-4-methylpentanoyl]oxycarbamimidoyl]phenoxy]propyl]piperidin-4-yl]propoxy]phenyl]methylidene]amino] (2S)-2-amino-4-methylpentanoate
SMILESCC(C)C[C@H](N)C(=O)ON=C(N)c1ccc(OCCCC2CCN(CCCOc3ccc(C(N)=NOC(=O)[C@@H](N)CC(C)C)cc3)CC2)cc1
InChIInChI=1S/C37H57N7O6/c1-25(2)23-32(38)36(45)49-42-34(40)28-8-12-30(13-9-28)47-21-5-7-27-16-19-44(20-17-27)18-6-22-48-31-14-10-29(11-15-31)35(41)43-50-37(46)33(39)24-26(3)4/h8-15,25-27,32-33H,5-7,16-24,38-39H2,1-4H3,(H2,40,42)(H2,41,43)/t32-,33-/m0/s1
InChIKeyFAAVMQILIYBCLS-LQJZCPKCSA-N
XLogP4.10
TPSA203.10 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds20
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500695.91
LogP ≤ 54.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [[amino-[4-[3-[1-[3-[4-[N'-[(2S)-2-amino-4-methylpentanoyl]oxycarbamimidoyl]phenoxy]propyl]piperidin-4-yl]propoxy]phenyl]methylidene]amino] (2S)-2-amino-4-methylpentanoate?
The IUPAC name of [[amino-[4-[3-[1-[3-[4-[N'-[(2S)-2-amino-4-methylpentanoyl]oxycarbamimidoyl]phenoxy]propyl]piperidin-4-yl]propoxy]phenyl]methylidene]amino] (2S)-2-amino-4-methylpentanoate (CID 91345891) is [[amino-[4-[3-[1-[3-[4-[N'-[(2S)-2-amino-4-methylpentanoyl]oxycarbamimidoyl]phenoxy]propyl]piperidin-4-yl]propoxy]phenyl]methylidene]amino] (2S)-2-amino-4-methylpentanoate.
What is the SMILES notation for [[amino-[4-[3-[1-[3-[4-[N'-[(2S)-2-amino-4-methylpentanoyl]oxycarbamimidoyl]phenoxy]propyl]piperidin-4-yl]propoxy]phenyl]methylidene]amino] (2S)-2-amino-4-methylpentanoate?
The canonical SMILES for [[amino-[4-[3-[1-[3-[4-[N'-[(2S)-2-amino-4-methylpentanoyl]oxycarbamimidoyl]phenoxy]propyl]piperidin-4-yl]propoxy]phenyl]methylidene]amino] (2S)-2-amino-4-methylpentanoate is CC(C)C[C@H](N)C(=O)ON=C(N)c1ccc(OCCCC2CCN(CCCOc3ccc(C(N)=NOC(=O)[C@@H](N)CC(C)C)cc3)CC2)cc1.
What is the InChIKey of [[amino-[4-[3-[1-[3-[4-[N'-[(2S)-2-amino-4-methylpentanoyl]oxycarbamimidoyl]phenoxy]propyl]piperidin-4-yl]propoxy]phenyl]methylidene]amino] (2S)-2-amino-4-methylpentanoate?
The InChIKey is FAAVMQILIYBCLS-LQJZCPKCSA-N. The full InChI is InChI=1S/C37H57N7O6/c1-25(2)23-32(38)36(45)49-42-34(40)28-8-12-30(13-9-28)47-21-5-7-27-16-19-44(20-17-27)18-6-22-48-31-14-10-29(11-15-31)35(41)43-50-37(46)33(39)24-26(3)4/h8-15,25-27,32-33H,5-7,16-24,38-39H2,1-4H3,(H2,40,42)(H2,41,43)/t32-,33-/m0/s1.
What are the key properties of [[amino-[4-[3-[1-[3-[4-[N'-[(2S)-2-amino-4-methylpentanoyl]oxycarbamimidoyl]phenoxy]propyl]piperidin-4-yl]propoxy]phenyl]methylidene]amino] (2S)-2-amino-4-methylpentanoate?
[[amino-[4-[3-[1-[3-[4-[N'-[(2S)-2-amino-4-methylpentanoyl]oxycarbamimidoyl]phenoxy]propyl]piperidin-4-yl]propoxy]phenyl]methylidene]amino] (2S)-2-amino-4-methylpentanoate has a molecular weight of 695.91 g/mol, XLogP of 4.10, 20 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [[amino-[4-[3-[1-[3-[4-[N'-[(2S)-2-amino-4-methylpentanoyl]oxycarbamimidoyl]phenoxy]propyl]piperidin-4-yl]propoxy]phenyl]methylidene]amino] (2S)-2-amino-4-methylpentanoate is sourced from PubChem (CID 91345891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).