(2R)-5-[[amino-[2-[(2,2-diphenylacetyl)amino]ethylcarbamoylamino]methylidene]amino]-2-[(2,2-diphenylacetyl)amino]-N-[(4-hydroxyphenyl)methyl]pentanamide

C44H47N7O5 — CID 162648914

IUPAC(2R)-5-[[amino-[2-[(2,2-diphenylacetyl)amino]ethylcarbamoylamino]methylidene]amino]-2-[(2,2-diphenylacetyl)amino]-N-[(4-hydroxyphenyl)methyl]pentanamide
SMILESN/C(=N\CCC[C@@H](NC(=O)C(c1ccccc1)c1ccccc1)C(=O)NCc1ccc(O)cc1)NC(=O)NCCNC(=O)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C44H47N7O5/c45-43(51-44(56)48-29-28-46-41(54)38(32-14-5-1-6-15-32)33-16-7-2-8-17-33)47-27-13-22-37(40(53)49-30-31-23-25-36(52)26-24-31)50-42(55)39(34-18-9-3-10-19-34)35-20-11-4-12-21-35/h1-12,14-21,23-26,37-39,52H,13,22,27-30H2,(H,46,54)(H,49,53)(H,50,55)(H4,45,47,48,51,56)/t37-/m1/s1
InChIKeyGVUHZUXDTVCYKG-DIPNUNPCSA-N
MW753.90 g/mol
LogP4.67
Rot. Bonds17

About (2R)-5-[[amino-[2-[(2,2-diphenylacetyl)amino]ethylcarbamoylamino]methylidene]amino]-2-[(2,2-diphenylacetyl)amino]-N-[(4-hydroxyphenyl)methyl]pentanamide

(2R)-5-[[amino-[2-[(2,2-diphenylacetyl)amino]ethylcarbamoylamino]methylidene]amino]-2-[(2,2-diphenylacetyl)amino]-N-[(4-hydroxyphenyl)methyl]pentanamide (PubChem CID 162648914) has the molecular formula C44H47N7O5 and a molecular weight of 753.90 g/mol. Its IUPAC name is (2R)-5-[[amino-[2-[(2,2-diphenylacetyl)amino]ethylcarbamoylamino]methylidene]amino]-2-[(2,2-diphenylacetyl)amino]-N-[(4-hydroxyphenyl)methyl]pentanamide.

Molecular Properties

Compound Name(2R)-5-[[amino-[2-[(2,2-diphenylacetyl)amino]ethylcarbamoylamino]methylidene]amino]-2-[(2,2-diphenylacetyl)amino]-N-[(4-hydroxyphenyl)methyl]pentanamide
PubChem CID162648914
Molecular FormulaC44H47N7O5
Molecular Weight753.90 g/mol
Exact Mass753.36
IUPAC Name(2R)-5-[[amino-[2-[(2,2-diphenylacetyl)amino]ethylcarbamoylamino]methylidene]amino]-2-[(2,2-diphenylacetyl)amino]-N-[(4-hydroxyphenyl)methyl]pentanamide
SMILESN/C(=N\CCC[C@@H](NC(=O)C(c1ccccc1)c1ccccc1)C(=O)NCc1ccc(O)cc1)NC(=O)NCCNC(=O)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C44H47N7O5/c45-43(51-44(56)48-29-28-46-41(54)38(32-14-5-1-6-15-32)33-16-7-2-8-17-33)47-27-13-22-37(40(53)49-30-31-23-25-36(52)26-24-31)50-42(55)39(34-18-9-3-10-19-34)35-20-11-4-12-21-35/h1-12,14-21,23-26,37-39,52H,13,22,27-30H2,(H,46,54)(H,49,53)(H,50,55)(H4,45,47,48,51,56)/t37-/m1/s1
InChIKeyGVUHZUXDTVCYKG-DIPNUNPCSA-N
XLogP4.67
TPSA187.04 Ų
H-Bond Donors7
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500753.90
LogP ≤ 54.67
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 106

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'}

Analyze (2R)-5-[[amino-[2-[(2,2-diphenylacetyl)amino]ethylcarbamoylamino]methylidene]amino]-2-[(2,2-diphenylacetyl)amino]-N-[(4-hydroxyphenyl)methyl]pentanamide with MolForge

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Related Compounds

methyl N-[N'-[(4R)-4-[(2,2-diphenylacetyl)amino]-5-[(4-hydroxyphenyl)methylamino]-5-oxopentyl]carbamimidoyl]carbamate
CID 15338882
N-[2-[[N'-[(4R)-4-[(2,2-diphenylacetyl)amino]-5-[(4-hydroxyphenyl)methylamino]-5-oxopentyl]carbamimidoyl]carbamoylamino]ethyl]cyclobutanecarboxamide;2,2,2-trifluoroacetic acid
CID 162659744
N-(2-aminoethyl)-N'-[2-[[4-[2-[[N'-[(4S)-5-[[4-[(carbamoylamino)methyl]phenyl]methylamino]-4-[(2,2-diphenylacetyl)amino]-5-oxopentyl]carbamimidoyl]carbamoylamino]ethylamino]-4-oxobutanoyl]amino]ethyl]butanediamide
CID 73346549
(2R)-5-[[amino-(propanoylamino)methylidene]amino]-2-[(2,2-diphenylacetyl)amino]-N-[(4-hydroxyphenyl)methyl]pentanamide;2,2,2-trifluoroacetic acid
CID 25181111
(2R)-5-[[amino-[2-(propanoylamino)ethylcarbamoylamino]methylidene]amino]-2-[[2-[3-(3-aminopropylamino)phenyl]-2-phenylacetyl]amino]-N-[(4-hydroxyphenyl)methyl]pentanamide
CID 171639571
(2R)-2-[(2,2-diphenylacetyl)amino]-N-[(4-hydroxyphenyl)methyl]-5-[(N'-propylcarbamimidoyl)amino]pentanamide
CID 44563342
N-[[4-(acetamidomethyl)phenyl]methyl]-5-[[amino-(2-ethoxyethylcarbamoylamino)methylidene]amino]-2-[(2,2-diphenylacetyl)amino]pentanamide
CID 54273169
tert-butyl N-[(2R)-5-amino-1-[2-[4-[2-[[(2R)-5-[[amino-[2-(propanoylamino)ethylcarbamoylamino]methylidene]amino]-1-[(4-hydroxyphenyl)methylamino]-1-oxopentan-2-yl]amino]-2-oxo-1-phenylethyl]anilino]ethylamino]-1-oxopentan-2-yl]carbamate
CID 171639549
methyl N-[N'-[4-[(2,2-diphenylacetyl)amino]-5-[(4-methylphenyl)methylamino]-5-oxopentyl]carbamimidoyl]carbamate
CID 54293234
(2R)-2-[[2-[3-(4-aminobutoxy)phenyl]-2-phenylacetyl]amino]-5-[[amino-(ethylcarbamoylamino)methylidene]amino]-N-[(4-hydroxyphenyl)methyl]pentanamide
CID 171639922
(2R)-5-[[amino-[2-(propanoylamino)ethylcarbamoylamino]methylidene]amino]-2-[[2-[4-[3-[(2-ethoxy-3,4-dioxocyclobuten-1-yl)amino]propylamino]phenyl]-2-phenylacetyl]amino]-N-[(4-hydroxyphenyl)methyl]pentanamide
CID 171639998
[4-[[[5-[[amino-(methylcarbamoylamino)methylidene]amino]-2-[(2,2-diphenylacetyl)amino]pentanoyl]amino]methyl]phenyl] N-methylcarbamate
CID 54451785

Frequently Asked Questions

What is the IUPAC name of (2R)-5-[[amino-[2-[(2,2-diphenylacetyl)amino]ethylcarbamoylamino]methylidene]amino]-2-[(2,2-diphenylacetyl)amino]-N-[(4-hydroxyphenyl)methyl]pentanamide?
The IUPAC name of (2R)-5-[[amino-[2-[(2,2-diphenylacetyl)amino]ethylcarbamoylamino]methylidene]amino]-2-[(2,2-diphenylacetyl)amino]-N-[(4-hydroxyphenyl)methyl]pentanamide (CID 162648914) is (2R)-5-[[amino-[2-[(2,2-diphenylacetyl)amino]ethylcarbamoylamino]methylidene]amino]-2-[(2,2-diphenylacetyl)amino]-N-[(4-hydroxyphenyl)methyl]pentanamide.
What is the SMILES notation for (2R)-5-[[amino-[2-[(2,2-diphenylacetyl)amino]ethylcarbamoylamino]methylidene]amino]-2-[(2,2-diphenylacetyl)amino]-N-[(4-hydroxyphenyl)methyl]pentanamide?
The canonical SMILES for (2R)-5-[[amino-[2-[(2,2-diphenylacetyl)amino]ethylcarbamoylamino]methylidene]amino]-2-[(2,2-diphenylacetyl)amino]-N-[(4-hydroxyphenyl)methyl]pentanamide is N/C(=N\CCC[C@@H](NC(=O)C(c1ccccc1)c1ccccc1)C(=O)NCc1ccc(O)cc1)NC(=O)NCCNC(=O)C(c1ccccc1)c1ccccc1.
What is the InChIKey of (2R)-5-[[amino-[2-[(2,2-diphenylacetyl)amino]ethylcarbamoylamino]methylidene]amino]-2-[(2,2-diphenylacetyl)amino]-N-[(4-hydroxyphenyl)methyl]pentanamide?
The InChIKey is GVUHZUXDTVCYKG-DIPNUNPCSA-N. The full InChI is InChI=1S/C44H47N7O5/c45-43(51-44(56)48-29-28-46-41(54)38(32-14-5-1-6-15-32)33-16-7-2-8-17-33)47-27-13-22-37(40(53)49-30-31-23-25-36(52)26-24-31)50-42(55)39(34-18-9-3-10-19-34)35-20-11-4-12-21-35/h1-12,14-21,23-26,37-39,52H,13,22,27-30H2,(H,46,54)(H,49,53)(H,50,55)(H4,45,47,48,51,56)/t37-/m1/s1.
What are the key properties of (2R)-5-[[amino-[2-[(2,2-diphenylacetyl)amino]ethylcarbamoylamino]methylidene]amino]-2-[(2,2-diphenylacetyl)amino]-N-[(4-hydroxyphenyl)methyl]pentanamide?
(2R)-5-[[amino-[2-[(2,2-diphenylacetyl)amino]ethylcarbamoylamino]methylidene]amino]-2-[(2,2-diphenylacetyl)amino]-N-[(4-hydroxyphenyl)methyl]pentanamide has a molecular weight of 753.90 g/mol, XLogP of 4.67, 17 rotatable bonds, 7 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-5-[[amino-[2-[(2,2-diphenylacetyl)amino]ethylcarbamoylamino]methylidene]amino]-2-[(2,2-diphenylacetyl)amino]-N-[(4-hydroxyphenyl)methyl]pentanamide is sourced from PubChem (CID 162648914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).