[1-[[1-(6-aminohexylamino)-1-oxo-3-phenylpropan-2-yl]-methylamino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]carbamoyl 2-imino-5-methylhexanoate

C39H51N5O5 — CID 57320886

IUPAC[1-[[1-(6-aminohexylamino)-1-oxo-3-phenylpropan-2-yl]-methylamino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]carbamoyl 2-imino-5-methylhexanoate
SMILES[H]/N=C(\CCC(C)C)C(=O)OC(=O)NC(Cc1ccc(-c2ccccc2)cc1)C(=O)N(C)C(Cc1ccccc1)C(=O)NCCCCCCN
InChIInChI=1S/C39H51N5O5/c1-28(2)18-23-33(41)38(47)49-39(48)43-34(26-30-19-21-32(22-20-30)31-16-10-7-11-17-31)37(46)44(3)35(27-29-14-8-6-9-15-29)36(45)42-25-13-5-4-12-24-40/h6-11,14-17,19-22,28,34-35,41H,4-5,12-13,18,23-27,40H2,1-3H3,(H,42,45)(H,43,48)/b41-33+
InChIKeyQHFDHTXWPORFBC-ZSJGZSGZSA-N
MW669.87 g/mol
LogP5.68
Rot. Bonds19

About [1-[[1-(6-aminohexylamino)-1-oxo-3-phenylpropan-2-yl]-methylamino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]carbamoyl 2-imino-5-methylhexanoate

[1-[[1-(6-aminohexylamino)-1-oxo-3-phenylpropan-2-yl]-methylamino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]carbamoyl 2-imino-5-methylhexanoate (PubChem CID 57320886) has the molecular formula C39H51N5O5 and a molecular weight of 669.87 g/mol. Its IUPAC name is [1-[[1-(6-aminohexylamino)-1-oxo-3-phenylpropan-2-yl]-methylamino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]carbamoyl 2-imino-5-methylhexanoate.

Molecular Properties

Compound Name[1-[[1-(6-aminohexylamino)-1-oxo-3-phenylpropan-2-yl]-methylamino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]carbamoyl 2-imino-5-methylhexanoate
PubChem CID57320886
Molecular FormulaC39H51N5O5
Molecular Weight669.87 g/mol
Exact Mass669.39
IUPAC Name[1-[[1-(6-aminohexylamino)-1-oxo-3-phenylpropan-2-yl]-methylamino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]carbamoyl 2-imino-5-methylhexanoate
SMILES[H]/N=C(\CCC(C)C)C(=O)OC(=O)NC(Cc1ccc(-c2ccccc2)cc1)C(=O)N(C)C(Cc1ccccc1)C(=O)NCCCCCCN
InChIInChI=1S/C39H51N5O5/c1-28(2)18-23-33(41)38(47)49-39(48)43-34(26-30-19-21-32(22-20-30)31-16-10-7-11-17-31)37(46)44(3)35(27-29-14-8-6-9-15-29)36(45)42-25-13-5-4-12-24-40/h6-11,14-17,19-22,28,34-35,41H,4-5,12-13,18,23-27,40H2,1-3H3,(H,42,45)(H,43,48)/b41-33+
InChIKeyQHFDHTXWPORFBC-ZSJGZSGZSA-N
XLogP5.68
TPSA154.68 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds19
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500669.87
LogP ≤ 55.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze [1-[[1-(6-aminohexylamino)-1-oxo-3-phenylpropan-2-yl]-methylamino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]carbamoyl 2-imino-5-methylhexanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [1-[[1-(6-aminohexylamino)-1-oxo-3-phenylpropan-2-yl]-methylamino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]carbamoyl 2-imino-5-methylhexanoate?
The IUPAC name of [1-[[1-(6-aminohexylamino)-1-oxo-3-phenylpropan-2-yl]-methylamino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]carbamoyl 2-imino-5-methylhexanoate (CID 57320886) is [1-[[1-(6-aminohexylamino)-1-oxo-3-phenylpropan-2-yl]-methylamino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]carbamoyl 2-imino-5-methylhexanoate.
What is the SMILES notation for [1-[[1-(6-aminohexylamino)-1-oxo-3-phenylpropan-2-yl]-methylamino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]carbamoyl 2-imino-5-methylhexanoate?
The canonical SMILES for [1-[[1-(6-aminohexylamino)-1-oxo-3-phenylpropan-2-yl]-methylamino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]carbamoyl 2-imino-5-methylhexanoate is [H]/N=C(\CCC(C)C)C(=O)OC(=O)NC(Cc1ccc(-c2ccccc2)cc1)C(=O)N(C)C(Cc1ccccc1)C(=O)NCCCCCCN.
What is the InChIKey of [1-[[1-(6-aminohexylamino)-1-oxo-3-phenylpropan-2-yl]-methylamino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]carbamoyl 2-imino-5-methylhexanoate?
The InChIKey is QHFDHTXWPORFBC-ZSJGZSGZSA-N. The full InChI is InChI=1S/C39H51N5O5/c1-28(2)18-23-33(41)38(47)49-39(48)43-34(26-30-19-21-32(22-20-30)31-16-10-7-11-17-31)37(46)44(3)35(27-29-14-8-6-9-15-29)36(45)42-25-13-5-4-12-24-40/h6-11,14-17,19-22,28,34-35,41H,4-5,12-13,18,23-27,40H2,1-3H3,(H,42,45)(H,43,48)/b41-33+.
What are the key properties of [1-[[1-(6-aminohexylamino)-1-oxo-3-phenylpropan-2-yl]-methylamino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]carbamoyl 2-imino-5-methylhexanoate?
[1-[[1-(6-aminohexylamino)-1-oxo-3-phenylpropan-2-yl]-methylamino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]carbamoyl 2-imino-5-methylhexanoate has a molecular weight of 669.87 g/mol, XLogP of 5.68, 19 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[[1-(6-aminohexylamino)-1-oxo-3-phenylpropan-2-yl]-methylamino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]carbamoyl 2-imino-5-methylhexanoate is sourced from PubChem (CID 57320886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).