methyl 4-[[2-[(2-amino-4-pyridinyl)methylamino]-2-oxoethyl]carbamoyl]-4-(methoxycarbonylamino)-6-phenylhexanoate

C24H31N5O6 — CID 10345282

IUPACmethyl 4-[[2-[(2-amino-4-pyridinyl)methylamino]-2-oxoethyl]carbamoyl]-4-(methoxycarbonylamino)-6-phenylhexanoate
SMILESCOC(=O)CCC(CCc1ccccc1)(NC(=O)OC)C(=O)NCC(=O)NCc1ccnc(N)c1
InChIInChI=1S/C24H31N5O6/c1-34-21(31)9-12-24(29-23(33)35-2,11-8-17-6-4-3-5-7-17)22(32)28-16-20(30)27-15-18-10-13-26-19(25)14-18/h3-7,10,13-14H,8-9,11-12,15-16H2,1-2H3,(H2,25,26)(H,27,30)(H,28,32)(H,29,33)
InChIKeyVGFZFBLQVQUDSW-UHFFFAOYSA-N
MW485.54 g/mol
LogP1.08
Rot. Bonds12

About methyl 4-[[2-[(2-amino-4-pyridinyl)methylamino]-2-oxoethyl]carbamoyl]-4-(methoxycarbonylamino)-6-phenylhexanoate

methyl 4-[[2-[(2-amino-4-pyridinyl)methylamino]-2-oxoethyl]carbamoyl]-4-(methoxycarbonylamino)-6-phenylhexanoate (PubChem CID 10345282) has the molecular formula C24H31N5O6 and a molecular weight of 485.54 g/mol. Its IUPAC name is methyl 4-[[2-[(2-amino-4-pyridinyl)methylamino]-2-oxoethyl]carbamoyl]-4-(methoxycarbonylamino)-6-phenylhexanoate.

Molecular Properties

Compound Namemethyl 4-[[2-[(2-amino-4-pyridinyl)methylamino]-2-oxoethyl]carbamoyl]-4-(methoxycarbonylamino)-6-phenylhexanoate
PubChem CID10345282
Molecular FormulaC24H31N5O6
Molecular Weight485.54 g/mol
Exact Mass485.23
IUPAC Namemethyl 4-[[2-[(2-amino-4-pyridinyl)methylamino]-2-oxoethyl]carbamoyl]-4-(methoxycarbonylamino)-6-phenylhexanoate
SMILESCOC(=O)CCC(CCc1ccccc1)(NC(=O)OC)C(=O)NCC(=O)NCc1ccnc(N)c1
InChIInChI=1S/C24H31N5O6/c1-34-21(31)9-12-24(29-23(33)35-2,11-8-17-6-4-3-5-7-17)22(32)28-16-20(30)27-15-18-10-13-26-19(25)14-18/h3-7,10,13-14H,8-9,11-12,15-16H2,1-2H3,(H2,25,26)(H,27,30)(H,28,32)(H,29,33)
InChIKeyVGFZFBLQVQUDSW-UHFFFAOYSA-N
XLogP1.08
TPSA161.74 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.54
LogP ≤ 51.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze methyl 4-[[2-[(2-amino-4-pyridinyl)methylamino]-2-oxoethyl]carbamoyl]-4-(methoxycarbonylamino)-6-phenylhexanoate with MolForge

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Launch Full Analysis

Related Compounds

N-[(2-methoxy-4-pyridinyl)methyl]-3-phenylpropanamide
CID 18167302
(4R)-4-[(3-carbamimidoylphenyl)methyl]-5-[[2-[[3-(diaminomethylideneamino)phenyl]methylamino]-2-oxoethyl]amino]-4-(methoxycarbonylamino)-5-oxopentanoic acid
CID 121399714
N-[2-[(2-methoxy-4-pyridinyl)methylamino]-2-oxoethyl]benzamide
CID 25343533
tert-butyl (4R)-5-[[2-[(5-carbamimidoylfuran-2-yl)methylamino]-2-oxoethyl]amino]-4-[(3-carbamimidoylphenyl)methyl]-4-(methoxycarbonylamino)-5-oxopentanoate
CID 58607066
methyl N-[2-benzyl-1-[[2-[(5-carbamimidoylthiophen-2-yl)methylamino]-2-oxoethyl]amino]-4-methylsulfonyl-1-oxobutan-2-yl]carbamate
CID 21019801
(2R)-2-amino-N-[(2S)-1-[(2-amino-4-pyridinyl)methylamino]-1-oxopropan-2-yl]-4-phenylbutanamide;dihydrochloride
CID 156653750
benzyl N-[2-oxo-2-[(2-pyrazol-1-yl-4-pyridinyl)methylamino]ethyl]carbamate
CID 154775336
methyl 2-(3-phenylpropanoylamino)acetate
CID 3927875
N-[2-(benzylamino)-2-oxoethyl]-2,2-dimethylpropanamide
CID 36895898
tert-butyl N-[2-(benzylamino)-2-oxoethyl]carbamate;methanamine
CID 145259972
N-[(2-amino-4-pyridinyl)methyl]-3-(methoxymethyl)-1-phenylindazole-6-carboxamide
CID 150036852
benzyl N-[2-oxo-2-[(2-pyridin-4-yl-4-pyridinyl)methylamino]ethyl]carbamate
CID 121165477

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-[(2-amino-4-pyridinyl)methylamino]-2-oxoethyl]carbamoyl]-4-(methoxycarbonylamino)-6-phenylhexanoate?
The IUPAC name of methyl 4-[[2-[(2-amino-4-pyridinyl)methylamino]-2-oxoethyl]carbamoyl]-4-(methoxycarbonylamino)-6-phenylhexanoate (CID 10345282) is methyl 4-[[2-[(2-amino-4-pyridinyl)methylamino]-2-oxoethyl]carbamoyl]-4-(methoxycarbonylamino)-6-phenylhexanoate.
What is the SMILES notation for methyl 4-[[2-[(2-amino-4-pyridinyl)methylamino]-2-oxoethyl]carbamoyl]-4-(methoxycarbonylamino)-6-phenylhexanoate?
The canonical SMILES for methyl 4-[[2-[(2-amino-4-pyridinyl)methylamino]-2-oxoethyl]carbamoyl]-4-(methoxycarbonylamino)-6-phenylhexanoate is COC(=O)CCC(CCc1ccccc1)(NC(=O)OC)C(=O)NCC(=O)NCc1ccnc(N)c1.
What is the InChIKey of methyl 4-[[2-[(2-amino-4-pyridinyl)methylamino]-2-oxoethyl]carbamoyl]-4-(methoxycarbonylamino)-6-phenylhexanoate?
The InChIKey is VGFZFBLQVQUDSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N5O6/c1-34-21(31)9-12-24(29-23(33)35-2,11-8-17-6-4-3-5-7-17)22(32)28-16-20(30)27-15-18-10-13-26-19(25)14-18/h3-7,10,13-14H,8-9,11-12,15-16H2,1-2H3,(H2,25,26)(H,27,30)(H,28,32)(H,29,33).
What are the key properties of methyl 4-[[2-[(2-amino-4-pyridinyl)methylamino]-2-oxoethyl]carbamoyl]-4-(methoxycarbonylamino)-6-phenylhexanoate?
methyl 4-[[2-[(2-amino-4-pyridinyl)methylamino]-2-oxoethyl]carbamoyl]-4-(methoxycarbonylamino)-6-phenylhexanoate has a molecular weight of 485.54 g/mol, XLogP of 1.08, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-[(2-amino-4-pyridinyl)methylamino]-2-oxoethyl]carbamoyl]-4-(methoxycarbonylamino)-6-phenylhexanoate is sourced from PubChem (CID 10345282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).