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

C43H53N7O6 — CID 143163291

IUPAC[(Z)-[amino-[4-[3-[1-[3-[4-[(Z)-N'-[(2S)-2-amino-3-phenylpropanoyl]oxycarbamimidoyl]phenoxy]propyl]piperidin-4-yl]propoxy]phenyl]methylidene]amino] 2-amino-3-phenylpropanoate
SMILESN/C(=N\OC(=O)C(N)Cc1ccccc1)c1ccc(OCCCC2CCN(CCCOc3ccc(/C(N)=N/OC(=O)[C@@H](N)Cc4ccccc4)cc3)CC2)cc1
InChIInChI=1S/C43H53N7O6/c44-38(29-32-9-3-1-4-10-32)42(51)55-48-40(46)34-14-18-36(19-15-34)53-27-7-13-31-22-25-50(26-23-31)24-8-28-54-37-20-16-35(17-21-37)41(47)49-56-43(52)39(45)30-33-11-5-2-6-12-33/h1-6,9-12,14-21,31,38-39H,7-8,13,22-30,44-45H2,(H2,46,48)(H2,47,49)/t38?,39-/m0/s1
InChIKeyUZVMNILYCXRBRM-RVFUZGKFSA-N
MW763.94 g/mol
LogP4.49
Rot. Bonds20

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

[(Z)-[amino-[4-[3-[1-[3-[4-[(Z)-N'-[(2S)-2-amino-3-phenylpropanoyl]oxycarbamimidoyl]phenoxy]propyl]piperidin-4-yl]propoxy]phenyl]methylidene]amino] 2-amino-3-phenylpropanoate (PubChem CID 143163291) has the molecular formula C43H53N7O6 and a molecular weight of 763.94 g/mol. Its IUPAC name is [(Z)-[amino-[4-[3-[1-[3-[4-[(Z)-N'-[(2S)-2-amino-3-phenylpropanoyl]oxycarbamimidoyl]phenoxy]propyl]piperidin-4-yl]propoxy]phenyl]methylidene]amino] 2-amino-3-phenylpropanoate.

Molecular Properties

Compound Name[(Z)-[amino-[4-[3-[1-[3-[4-[(Z)-N'-[(2S)-2-amino-3-phenylpropanoyl]oxycarbamimidoyl]phenoxy]propyl]piperidin-4-yl]propoxy]phenyl]methylidene]amino] 2-amino-3-phenylpropanoate
PubChem CID143163291
Molecular FormulaC43H53N7O6
Molecular Weight763.94 g/mol
Exact Mass763.41
IUPAC Name[(Z)-[amino-[4-[3-[1-[3-[4-[(Z)-N'-[(2S)-2-amino-3-phenylpropanoyl]oxycarbamimidoyl]phenoxy]propyl]piperidin-4-yl]propoxy]phenyl]methylidene]amino] 2-amino-3-phenylpropanoate
SMILESN/C(=N\OC(=O)C(N)Cc1ccccc1)c1ccc(OCCCC2CCN(CCCOc3ccc(/C(N)=N/OC(=O)[C@@H](N)Cc4ccccc4)cc3)CC2)cc1
InChIInChI=1S/C43H53N7O6/c44-38(29-32-9-3-1-4-10-32)42(51)55-48-40(46)34-14-18-36(19-15-34)53-27-7-13-31-22-25-50(26-23-31)24-8-28-54-37-20-16-35(17-21-37)41(47)49-56-43(52)39(45)30-33-11-5-2-6-12-33/h1-6,9-12,14-21,31,38-39H,7-8,13,22-30,44-45H2,(H2,46,48)(H2,47,49)/t38?,39-/m0/s1
InChIKeyUZVMNILYCXRBRM-RVFUZGKFSA-N
XLogP4.49
TPSA203.10 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds20
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500763.94
LogP ≤ 54.49
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 [(Z)-[amino-[4-[3-[1-[3-[4-[(Z)-N'-[(2S)-2-amino-3-phenylpropanoyl]oxycarbamimidoyl]phenoxy]propyl]piperidin-4-yl]propoxy]phenyl]methylidene]amino] 2-amino-3-phenylpropanoate?
The IUPAC name of [(Z)-[amino-[4-[3-[1-[3-[4-[(Z)-N'-[(2S)-2-amino-3-phenylpropanoyl]oxycarbamimidoyl]phenoxy]propyl]piperidin-4-yl]propoxy]phenyl]methylidene]amino] 2-amino-3-phenylpropanoate (CID 143163291) is [(Z)-[amino-[4-[3-[1-[3-[4-[(Z)-N'-[(2S)-2-amino-3-phenylpropanoyl]oxycarbamimidoyl]phenoxy]propyl]piperidin-4-yl]propoxy]phenyl]methylidene]amino] 2-amino-3-phenylpropanoate.
What is the SMILES notation for [(Z)-[amino-[4-[3-[1-[3-[4-[(Z)-N'-[(2S)-2-amino-3-phenylpropanoyl]oxycarbamimidoyl]phenoxy]propyl]piperidin-4-yl]propoxy]phenyl]methylidene]amino] 2-amino-3-phenylpropanoate?
The canonical SMILES for [(Z)-[amino-[4-[3-[1-[3-[4-[(Z)-N'-[(2S)-2-amino-3-phenylpropanoyl]oxycarbamimidoyl]phenoxy]propyl]piperidin-4-yl]propoxy]phenyl]methylidene]amino] 2-amino-3-phenylpropanoate is N/C(=N\OC(=O)C(N)Cc1ccccc1)c1ccc(OCCCC2CCN(CCCOc3ccc(/C(N)=N/OC(=O)[C@@H](N)Cc4ccccc4)cc3)CC2)cc1.
What is the InChIKey of [(Z)-[amino-[4-[3-[1-[3-[4-[(Z)-N'-[(2S)-2-amino-3-phenylpropanoyl]oxycarbamimidoyl]phenoxy]propyl]piperidin-4-yl]propoxy]phenyl]methylidene]amino] 2-amino-3-phenylpropanoate?
The InChIKey is UZVMNILYCXRBRM-RVFUZGKFSA-N. The full InChI is InChI=1S/C43H53N7O6/c44-38(29-32-9-3-1-4-10-32)42(51)55-48-40(46)34-14-18-36(19-15-34)53-27-7-13-31-22-25-50(26-23-31)24-8-28-54-37-20-16-35(17-21-37)41(47)49-56-43(52)39(45)30-33-11-5-2-6-12-33/h1-6,9-12,14-21,31,38-39H,7-8,13,22-30,44-45H2,(H2,46,48)(H2,47,49)/t38?,39-/m0/s1.
What are the key properties of [(Z)-[amino-[4-[3-[1-[3-[4-[(Z)-N'-[(2S)-2-amino-3-phenylpropanoyl]oxycarbamimidoyl]phenoxy]propyl]piperidin-4-yl]propoxy]phenyl]methylidene]amino] 2-amino-3-phenylpropanoate?
[(Z)-[amino-[4-[3-[1-[3-[4-[(Z)-N'-[(2S)-2-amino-3-phenylpropanoyl]oxycarbamimidoyl]phenoxy]propyl]piperidin-4-yl]propoxy]phenyl]methylidene]amino] 2-amino-3-phenylpropanoate has a molecular weight of 763.94 g/mol, XLogP of 4.49, 20 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-[amino-[4-[3-[1-[3-[4-[(Z)-N'-[(2S)-2-amino-3-phenylpropanoyl]oxycarbamimidoyl]phenoxy]propyl]piperidin-4-yl]propoxy]phenyl]methylidene]amino] 2-amino-3-phenylpropanoate is sourced from PubChem (CID 143163291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).