[(2S)-2-amino-3-methylbutanoyl]oxymethyl 6-(cyclopropylmethylcarbamoyl)-3-[4-ethenyl-5-(hydroxymethyl)-2-[2-[4-[3-[1-(2-methylpropanoyloxy)ethoxy]-3-oxopropanimidoyl]phenyl]acetyl]phenyl]pyridine-2-carboxylate

C43H50N4O11 — CID 147613347

IUPAC[(2S)-2-amino-3-methylbutanoyl]oxymethyl 6-(cyclopropylmethylcarbamoyl)-3-[4-ethenyl-5-(hydroxymethyl)-2-[2-[4-[3-[1-(2-methylpropanoyloxy)ethoxy]-3-oxopropanimidoyl]phenyl]acetyl]phenyl]pyridine-2-carboxylate
SMILES[H]/N=C(\CC(=O)OC(C)OC(=O)C(C)C)c1ccc(CC(=O)c2cc(C=C)c(CO)cc2-c2ccc(C(=O)NCC3CC3)nc2C(=O)OCOC(=O)[C@@H](N)C(C)C)cc1
InChIInChI=1S/C43H50N4O11/c1-7-28-17-33(36(49)16-26-10-12-29(13-11-26)34(44)19-37(50)57-25(6)58-41(52)24(4)5)32(18-30(28)21-48)31-14-15-35(40(51)46-20-27-8-9-27)47-39(31)43(54)56-22-55-42(53)38(45)23(2)3/h7,10-15,17-18,23-25,27,38,44,48H,1,8-9,16,19-22,45H2,2-6H3,(H,46,51)/b44-34+/t25?,38-/m0/s1
InChIKeyGCKUDRIKYODZQU-BULWJYFWSA-N
MW798.89 g/mol
LogP4.94
Rot. Bonds20

About [(2S)-2-amino-3-methylbutanoyl]oxymethyl 6-(cyclopropylmethylcarbamoyl)-3-[4-ethenyl-5-(hydroxymethyl)-2-[2-[4-[3-[1-(2-methylpropanoyloxy)ethoxy]-3-oxopropanimidoyl]phenyl]acetyl]phenyl]pyridine-2-carboxylate

[(2S)-2-amino-3-methylbutanoyl]oxymethyl 6-(cyclopropylmethylcarbamoyl)-3-[4-ethenyl-5-(hydroxymethyl)-2-[2-[4-[3-[1-(2-methylpropanoyloxy)ethoxy]-3-oxopropanimidoyl]phenyl]acetyl]phenyl]pyridine-2-carboxylate (PubChem CID 147613347) has the molecular formula C43H50N4O11 and a molecular weight of 798.89 g/mol. Its IUPAC name is [(2S)-2-amino-3-methylbutanoyl]oxymethyl 6-(cyclopropylmethylcarbamoyl)-3-[4-ethenyl-5-(hydroxymethyl)-2-[2-[4-[3-[1-(2-methylpropanoyloxy)ethoxy]-3-oxopropanimidoyl]phenyl]acetyl]phenyl]pyridine-2-carboxylate.

Molecular Properties

Compound Name[(2S)-2-amino-3-methylbutanoyl]oxymethyl 6-(cyclopropylmethylcarbamoyl)-3-[4-ethenyl-5-(hydroxymethyl)-2-[2-[4-[3-[1-(2-methylpropanoyloxy)ethoxy]-3-oxopropanimidoyl]phenyl]acetyl]phenyl]pyridine-2-carboxylate
PubChem CID147613347
Molecular FormulaC43H50N4O11
Molecular Weight798.89 g/mol
Exact Mass798.35
IUPAC Name[(2S)-2-amino-3-methylbutanoyl]oxymethyl 6-(cyclopropylmethylcarbamoyl)-3-[4-ethenyl-5-(hydroxymethyl)-2-[2-[4-[3-[1-(2-methylpropanoyloxy)ethoxy]-3-oxopropanimidoyl]phenyl]acetyl]phenyl]pyridine-2-carboxylate
SMILES[H]/N=C(\CC(=O)OC(C)OC(=O)C(C)C)c1ccc(CC(=O)c2cc(C=C)c(CO)cc2-c2ccc(C(=O)NCC3CC3)nc2C(=O)OCOC(=O)[C@@H](N)C(C)C)cc1
InChIInChI=1S/C43H50N4O11/c1-7-28-17-33(36(49)16-26-10-12-29(13-11-26)34(44)19-37(50)57-25(6)58-41(52)24(4)5)32(18-30(28)21-48)31-14-15-35(40(51)46-20-27-8-9-27)47-39(31)43(54)56-22-55-42(53)38(45)23(2)3/h7,10-15,17-18,23-25,27,38,44,48H,1,8-9,16,19-22,45H2,2-6H3,(H,46,51)/b44-34+/t25?,38-/m0/s1
InChIKeyGCKUDRIKYODZQU-BULWJYFWSA-N
XLogP4.94
TPSA234.36 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds20
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500798.89
LogP ≤ 54.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

benzyl (2R)-2-[[(2S)-2-[[(2S)-2-[[(3S,4S)-4-[[6-(dipropylcarbamoyl)pyridine-2-carbonyl]amino]-3-hydroxy-5-phenylpentanoyl]amino]-4-methylpentanoyl]amino]propanoyl]-methylamino]-3-phenylpropanoate
CID 118728019
methyl 6-[[(2S)-1-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]pyridine-2-carboxylate
CID 155554626
(2S,4R)-4-[[6-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]pentyl]pyridine-2-carbonyl]amino]-2-methyl-5-phenylpentanoic acid
CID 122521451
(2S,4R)-4-[[6-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]butanoyl]amino]pentyl]pyridine-2-carbonyl]amino]-2-methyl-5-phenylpentanoic acid
CID 155807055
3-[3-[4-[[2-[6-(Cyclopropylmethylcarbamoyl)-2-(1-propan-2-yloxycarbonyloxyethoxycarbonyl)-3-pyridinyl]-5-ethenyl-4-(hydroxymethyl)benzoyl]amino]phenyl]-3-iminopropanoyl]oxypropanoic acid;1-propan-2-yloxycarbonyloxyethyl 6-(cyclopropylmethylcarbamoyl)-3-[4-ethenyl-5-(hydroxymethyl)-2-[[4-[3-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]-3-oxopropanimidoyl]phenyl]carbamoyl]phenyl]pyridine-2-carboxylate;2,2,2-trifluoroacetaldehyde
CID 157635904
[(3R)-3-[4-(2-cyclopropylphenyl)-2-(hydroxymethyl)phenyl]pyrrolidin-1-yl]-[6-(methoxymethyl)-2-pyridinyl]methanone
CID 156815009
[3-[4-(2-Cyclopropylphenyl)-2-(hydroxymethyl)phenyl]pyrrolidin-1-yl]-[6-(methoxymethyl)-2-pyridinyl]methanone
CID 166004442
benzyl 6-[[(1R)-1-naphthalen-2-ylethyl]carbamoyl]pyridine-2-carboxylate
CID 139044292
benzyl 6-[[(1S)-1-naphthalen-2-ylethyl]carbamoyl]pyridine-2-carboxylate
CID 139044293
2-[2-[(4-carbamimidoylphenyl)carbamoyl]-6-methyl-3-pyridinyl]-5-[[(2S)-4-methyl-1-morpholin-4-yl-1-oxopentan-2-yl]carbamoyl]benzoic acid
CID 18685280
benzyl 2-[2-[(4-carbamimidoylphenyl)carbamoyl]-6-methyl-3-pyridinyl]-5-[[(2S)-1-hydroxy-3-methylbutan-2-yl]carbamoyl]benzoate
CID 18685325
benzyl 2-[2-[(4-carbamimidoylphenyl)carbamoyl]-6-methyl-3-pyridinyl]-5-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]carbamoyl]benzoate
CID 18685326

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-amino-3-methylbutanoyl]oxymethyl 6-(cyclopropylmethylcarbamoyl)-3-[4-ethenyl-5-(hydroxymethyl)-2-[2-[4-[3-[1-(2-methylpropanoyloxy)ethoxy]-3-oxopropanimidoyl]phenyl]acetyl]phenyl]pyridine-2-carboxylate?
The IUPAC name of [(2S)-2-amino-3-methylbutanoyl]oxymethyl 6-(cyclopropylmethylcarbamoyl)-3-[4-ethenyl-5-(hydroxymethyl)-2-[2-[4-[3-[1-(2-methylpropanoyloxy)ethoxy]-3-oxopropanimidoyl]phenyl]acetyl]phenyl]pyridine-2-carboxylate (CID 147613347) is [(2S)-2-amino-3-methylbutanoyl]oxymethyl 6-(cyclopropylmethylcarbamoyl)-3-[4-ethenyl-5-(hydroxymethyl)-2-[2-[4-[3-[1-(2-methylpropanoyloxy)ethoxy]-3-oxopropanimidoyl]phenyl]acetyl]phenyl]pyridine-2-carboxylate.
What is the SMILES notation for [(2S)-2-amino-3-methylbutanoyl]oxymethyl 6-(cyclopropylmethylcarbamoyl)-3-[4-ethenyl-5-(hydroxymethyl)-2-[2-[4-[3-[1-(2-methylpropanoyloxy)ethoxy]-3-oxopropanimidoyl]phenyl]acetyl]phenyl]pyridine-2-carboxylate?
The canonical SMILES for [(2S)-2-amino-3-methylbutanoyl]oxymethyl 6-(cyclopropylmethylcarbamoyl)-3-[4-ethenyl-5-(hydroxymethyl)-2-[2-[4-[3-[1-(2-methylpropanoyloxy)ethoxy]-3-oxopropanimidoyl]phenyl]acetyl]phenyl]pyridine-2-carboxylate is [H]/N=C(\CC(=O)OC(C)OC(=O)C(C)C)c1ccc(CC(=O)c2cc(C=C)c(CO)cc2-c2ccc(C(=O)NCC3CC3)nc2C(=O)OCOC(=O)[C@@H](N)C(C)C)cc1.
What is the InChIKey of [(2S)-2-amino-3-methylbutanoyl]oxymethyl 6-(cyclopropylmethylcarbamoyl)-3-[4-ethenyl-5-(hydroxymethyl)-2-[2-[4-[3-[1-(2-methylpropanoyloxy)ethoxy]-3-oxopropanimidoyl]phenyl]acetyl]phenyl]pyridine-2-carboxylate?
The InChIKey is GCKUDRIKYODZQU-BULWJYFWSA-N. The full InChI is InChI=1S/C43H50N4O11/c1-7-28-17-33(36(49)16-26-10-12-29(13-11-26)34(44)19-37(50)57-25(6)58-41(52)24(4)5)32(18-30(28)21-48)31-14-15-35(40(51)46-20-27-8-9-27)47-39(31)43(54)56-22-55-42(53)38(45)23(2)3/h7,10-15,17-18,23-25,27,38,44,48H,1,8-9,16,19-22,45H2,2-6H3,(H,46,51)/b44-34+/t25?,38-/m0/s1.
What are the key properties of [(2S)-2-amino-3-methylbutanoyl]oxymethyl 6-(cyclopropylmethylcarbamoyl)-3-[4-ethenyl-5-(hydroxymethyl)-2-[2-[4-[3-[1-(2-methylpropanoyloxy)ethoxy]-3-oxopropanimidoyl]phenyl]acetyl]phenyl]pyridine-2-carboxylate?
[(2S)-2-amino-3-methylbutanoyl]oxymethyl 6-(cyclopropylmethylcarbamoyl)-3-[4-ethenyl-5-(hydroxymethyl)-2-[2-[4-[3-[1-(2-methylpropanoyloxy)ethoxy]-3-oxopropanimidoyl]phenyl]acetyl]phenyl]pyridine-2-carboxylate has a molecular weight of 798.89 g/mol, XLogP of 4.94, 20 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-amino-3-methylbutanoyl]oxymethyl 6-(cyclopropylmethylcarbamoyl)-3-[4-ethenyl-5-(hydroxymethyl)-2-[2-[4-[3-[1-(2-methylpropanoyloxy)ethoxy]-3-oxopropanimidoyl]phenyl]acetyl]phenyl]pyridine-2-carboxylate is sourced from PubChem (CID 147613347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).