N-[[4-(acetamidomethyl)phenyl]methyl]-5-[[amino-(2-ethoxyethylcarbamoylamino)methylidene]amino]-2-[(2,2-diphenylacetyl)amino]pentanamide

C35H45N7O5 — CID 54273169

IUPACN-[[4-(acetamidomethyl)phenyl]methyl]-5-[[amino-(2-ethoxyethylcarbamoylamino)methylidene]amino]-2-[(2,2-diphenylacetyl)amino]pentanamide
SMILESCCOCCNC(=O)N/C(N)=N/CCCC(NC(=O)C(c1ccccc1)c1ccccc1)C(=O)NCc1ccc(CNC(C)=O)cc1
InChIInChI=1S/C35H45N7O5/c1-3-47-22-21-38-35(46)42-34(36)37-20-10-15-30(32(44)40-24-27-18-16-26(17-19-27)23-39-25(2)43)41-33(45)31(28-11-6-4-7-12-28)29-13-8-5-9-14-29/h4-9,11-14,16-19,30-31H,3,10,15,20-24H2,1-2H3,(H,39,43)(H,40,44)(H,41,45)(H4,36,37,38,42,46)
InChIKeyRLPBHBRDWOHNPN-UHFFFAOYSA-N
MW643.79 g/mol
LogP2.69
Rot. Bonds17

About N-[[4-(acetamidomethyl)phenyl]methyl]-5-[[amino-(2-ethoxyethylcarbamoylamino)methylidene]amino]-2-[(2,2-diphenylacetyl)amino]pentanamide

N-[[4-(acetamidomethyl)phenyl]methyl]-5-[[amino-(2-ethoxyethylcarbamoylamino)methylidene]amino]-2-[(2,2-diphenylacetyl)amino]pentanamide (PubChem CID 54273169) has the molecular formula C35H45N7O5 and a molecular weight of 643.79 g/mol. Its IUPAC name is N-[[4-(acetamidomethyl)phenyl]methyl]-5-[[amino-(2-ethoxyethylcarbamoylamino)methylidene]amino]-2-[(2,2-diphenylacetyl)amino]pentanamide.

Molecular Properties

Compound NameN-[[4-(acetamidomethyl)phenyl]methyl]-5-[[amino-(2-ethoxyethylcarbamoylamino)methylidene]amino]-2-[(2,2-diphenylacetyl)amino]pentanamide
PubChem CID54273169
Molecular FormulaC35H45N7O5
Molecular Weight643.79 g/mol
Exact Mass643.35
IUPAC NameN-[[4-(acetamidomethyl)phenyl]methyl]-5-[[amino-(2-ethoxyethylcarbamoylamino)methylidene]amino]-2-[(2,2-diphenylacetyl)amino]pentanamide
SMILESCCOCCNC(=O)N/C(N)=N/CCCC(NC(=O)C(c1ccccc1)c1ccccc1)C(=O)NCc1ccc(CNC(C)=O)cc1
InChIInChI=1S/C35H45N7O5/c1-3-47-22-21-38-35(46)42-34(36)37-20-10-15-30(32(44)40-24-27-18-16-26(17-19-27)23-39-25(2)43)41-33(45)31(28-11-6-4-7-12-28)29-13-8-5-9-14-29/h4-9,11-14,16-19,30-31H,3,10,15,20-24H2,1-2H3,(H,39,43)(H,40,44)(H,41,45)(H4,36,37,38,42,46)
InChIKeyRLPBHBRDWOHNPN-UHFFFAOYSA-N
XLogP2.69
TPSA176.04 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.79
LogP ≤ 52.69
H-Bond Donors ≤ 56
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'}

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Related Compounds

(2R)-5-[[amino-[2-[(2,2-diphenylacetyl)amino]ethylcarbamoylamino]methylidene]amino]-2-[(2,2-diphenylacetyl)amino]-N-[(4-hydroxyphenyl)methyl]pentanamide
CID 162648914
methyl N-[N'-[4-[(2,2-diphenylacetyl)amino]-5-[(4-methylphenyl)methylamino]-5-oxopentyl]carbamimidoyl]carbamate
CID 54293234
methyl N-[N'-[(4R)-4-[(2,2-diphenylacetyl)amino]-5-[(4-hydroxyphenyl)methylamino]-5-oxopentyl]carbamimidoyl]carbamate
CID 15338882
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
[4-[[[5-[[amino-(methylcarbamoylamino)methylidene]amino]-2-[(2,2-diphenylacetyl)amino]pentanoyl]amino]methyl]phenyl] N-methylcarbamate
CID 54451785
(2R)-5-[[amino-(propanoylamino)methylidene]amino]-2-[(2,2-diphenylacetyl)amino]-N-[(4-hydroxyphenyl)methyl]pentanamide;2,2,2-trifluoroacetic acid
CID 25181111
(2R)-2-[[2-[3-(4-aminobutoxy)phenyl]-2-phenylacetyl]amino]-5-[[amino-(ethylcarbamoylamino)methylidene]amino]-N-[(4-hydroxyphenyl)methyl]pentanamide
CID 171639922
2-[4-[2-[2-[2-[2-[2-[2-[3-[(1R)-2-[[(2R)-5-[[amino-[2-(propanoylamino)ethylcarbamoylamino]methylidene]amino]-1-[(4-hydroxyphenyl)methylamino]-1-oxopentan-2-yl]amino]-2-oxo-1-phenylethyl]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 171757890
2-[4-[2-[2-[2-[2-[2-[2-[3-[2-[[5-[[amino-[2-(propanoylamino)ethylcarbamoylamino]methylidene]amino]-1-[(4-hydroxyphenyl)methylamino]-1-oxopentan-2-yl]amino]-2-oxo-1-phenylethyl]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 177253725
(2R)-2-[(2,2-diphenylacetyl)amino]-N-[(4-hydroxyphenyl)methyl]-5-[(N'-propylcarbamimidoyl)amino]pentanamide
CID 44563342
(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)-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

Frequently Asked Questions

What is the IUPAC name of N-[[4-(acetamidomethyl)phenyl]methyl]-5-[[amino-(2-ethoxyethylcarbamoylamino)methylidene]amino]-2-[(2,2-diphenylacetyl)amino]pentanamide?
The IUPAC name of N-[[4-(acetamidomethyl)phenyl]methyl]-5-[[amino-(2-ethoxyethylcarbamoylamino)methylidene]amino]-2-[(2,2-diphenylacetyl)amino]pentanamide (CID 54273169) is N-[[4-(acetamidomethyl)phenyl]methyl]-5-[[amino-(2-ethoxyethylcarbamoylamino)methylidene]amino]-2-[(2,2-diphenylacetyl)amino]pentanamide.
What is the SMILES notation for N-[[4-(acetamidomethyl)phenyl]methyl]-5-[[amino-(2-ethoxyethylcarbamoylamino)methylidene]amino]-2-[(2,2-diphenylacetyl)amino]pentanamide?
The canonical SMILES for N-[[4-(acetamidomethyl)phenyl]methyl]-5-[[amino-(2-ethoxyethylcarbamoylamino)methylidene]amino]-2-[(2,2-diphenylacetyl)amino]pentanamide is CCOCCNC(=O)N/C(N)=N/CCCC(NC(=O)C(c1ccccc1)c1ccccc1)C(=O)NCc1ccc(CNC(C)=O)cc1.
What is the InChIKey of N-[[4-(acetamidomethyl)phenyl]methyl]-5-[[amino-(2-ethoxyethylcarbamoylamino)methylidene]amino]-2-[(2,2-diphenylacetyl)amino]pentanamide?
The InChIKey is RLPBHBRDWOHNPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H45N7O5/c1-3-47-22-21-38-35(46)42-34(36)37-20-10-15-30(32(44)40-24-27-18-16-26(17-19-27)23-39-25(2)43)41-33(45)31(28-11-6-4-7-12-28)29-13-8-5-9-14-29/h4-9,11-14,16-19,30-31H,3,10,15,20-24H2,1-2H3,(H,39,43)(H,40,44)(H,41,45)(H4,36,37,38,42,46).
What are the key properties of N-[[4-(acetamidomethyl)phenyl]methyl]-5-[[amino-(2-ethoxyethylcarbamoylamino)methylidene]amino]-2-[(2,2-diphenylacetyl)amino]pentanamide?
N-[[4-(acetamidomethyl)phenyl]methyl]-5-[[amino-(2-ethoxyethylcarbamoylamino)methylidene]amino]-2-[(2,2-diphenylacetyl)amino]pentanamide has a molecular weight of 643.79 g/mol, XLogP of 2.69, 17 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(acetamidomethyl)phenyl]methyl]-5-[[amino-(2-ethoxyethylcarbamoylamino)methylidene]amino]-2-[(2,2-diphenylacetyl)amino]pentanamide is sourced from PubChem (CID 54273169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).