benzyl 4-[(2S)-2-[(2,4-dioxo-1H-pyrimidine-5-carbonyl)amino]-3-hydroxypropanoyl]-1,4-diazepane-1-carboxylate

C21H25N5O7 — CID 6724069

IUPACbenzyl 4-[(2S)-2-[(2,4-dioxo-1H-pyrimidine-5-carbonyl)amino]-3-hydroxypropanoyl]-1,4-diazepane-1-carboxylate
SMILESO=C(N[C@@H](CO)C(=O)N1CCCN(C(=O)OCc2ccccc2)CC1)c1c[nH]c(=O)[nH]c1=O
InChIInChI=1S/C21H25N5O7/c27-12-16(23-17(28)15-11-22-20(31)24-18(15)29)19(30)25-7-4-8-26(10-9-25)21(32)33-13-14-5-2-1-3-6-14/h1-3,5-6,11,16,27H,4,7-10,12-13H2,(H,23,28)(H2,22,24,29,31)/t16-/m0/s1
InChIKeyUEIQTRIYOZRNGZ-INIZCTEOSA-N
MW459.46 g/mol
LogP-0.98
Rot. Bonds6

About benzyl 4-[(2S)-2-[(2,4-dioxo-1H-pyrimidine-5-carbonyl)amino]-3-hydroxypropanoyl]-1,4-diazepane-1-carboxylate

benzyl 4-[(2S)-2-[(2,4-dioxo-1H-pyrimidine-5-carbonyl)amino]-3-hydroxypropanoyl]-1,4-diazepane-1-carboxylate (PubChem CID 6724069) has the molecular formula C21H25N5O7 and a molecular weight of 459.46 g/mol. Its IUPAC name is benzyl 4-[(2S)-2-[(2,4-dioxo-1H-pyrimidine-5-carbonyl)amino]-3-hydroxypropanoyl]-1,4-diazepane-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-[(2S)-2-[(2,4-dioxo-1H-pyrimidine-5-carbonyl)amino]-3-hydroxypropanoyl]-1,4-diazepane-1-carboxylate
PubChem CID6724069
Molecular FormulaC21H25N5O7
Molecular Weight459.46 g/mol
Exact Mass459.18
IUPAC Namebenzyl 4-[(2S)-2-[(2,4-dioxo-1H-pyrimidine-5-carbonyl)amino]-3-hydroxypropanoyl]-1,4-diazepane-1-carboxylate
SMILESO=C(N[C@@H](CO)C(=O)N1CCCN(C(=O)OCc2ccccc2)CC1)c1c[nH]c(=O)[nH]c1=O
InChIInChI=1S/C21H25N5O7/c27-12-16(23-17(28)15-11-22-20(31)24-18(15)29)19(30)25-7-4-8-26(10-9-25)21(32)33-13-14-5-2-1-3-6-14/h1-3,5-6,11,16,27H,4,7-10,12-13H2,(H,23,28)(H2,22,24,29,31)/t16-/m0/s1
InChIKeyUEIQTRIYOZRNGZ-INIZCTEOSA-N
XLogP-0.98
TPSA164.90 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.46
LogP ≤ 5-0.98
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

benzyl 4-[(2S)-3-hydroxy-2-[(2,3,4,5,6-pentafluorobenzoyl)amino]propanoyl]-1,4-diazepane-1-carboxylate
CID 6724406
benzyl 4-[(2S)-2-[(2,2-diphenylacetyl)amino]-3-hydroxypropanoyl]-1,4-diazepane-1-carboxylate
CID 6723186
benzyl 4-[3-hydroxy-2-(pyrazine-2-carbonylamino)propanoyl]-1,4-diazepane-1-carboxylate
CID 3336506
benzyl 4-[2-[(3-benzoylbenzoyl)amino]-3-hydroxypropanoyl]-1,4-diazepane-1-carboxylate
CID 4605541
benzyl 4-[(2S)-3-hydroxy-2-[(2-hydroxy-5-pyrrol-1-ylbenzoyl)amino]propanoyl]-1,4-diazepane-1-carboxylate
CID 6723300
benzyl 4-[2-(9H-fluorene-9-carbonylamino)-3-hydroxypropanoyl]-1,4-diazepane-1-carboxylate
CID 4097501
benzyl 4-[3-hydroxy-2-[3-(2,3,4,5,6-pentafluorophenyl)prop-2-enoylamino]propanoyl]-1,4-diazepane-1-carboxylate
CID 4290467
benzyl 4-[(2S)-3-hydroxy-2-[[2-(4-methyl-2-oxochromen-7-yl)oxyacetyl]amino]propanoyl]-1,4-diazepane-1-carboxylate
CID 6723225
benzyl 4-[(2S)-3-hydroxy-2-(4-pyren-1-ylbutanoylamino)propanoyl]-1,4-diazepane-1-carboxylate
CID 6723000
tribenzyl 1,4,7-triazonane-1,4,7-tricarboxylate
CID 54056276
benzyl piperidine-1-carboxylate
CID 158057698
benzyl aziridine-1-carboxylate;silane
CID 158496499

Frequently Asked Questions

What is the IUPAC name of benzyl 4-[(2S)-2-[(2,4-dioxo-1H-pyrimidine-5-carbonyl)amino]-3-hydroxypropanoyl]-1,4-diazepane-1-carboxylate?
The IUPAC name of benzyl 4-[(2S)-2-[(2,4-dioxo-1H-pyrimidine-5-carbonyl)amino]-3-hydroxypropanoyl]-1,4-diazepane-1-carboxylate (CID 6724069) is benzyl 4-[(2S)-2-[(2,4-dioxo-1H-pyrimidine-5-carbonyl)amino]-3-hydroxypropanoyl]-1,4-diazepane-1-carboxylate.
What is the SMILES notation for benzyl 4-[(2S)-2-[(2,4-dioxo-1H-pyrimidine-5-carbonyl)amino]-3-hydroxypropanoyl]-1,4-diazepane-1-carboxylate?
The canonical SMILES for benzyl 4-[(2S)-2-[(2,4-dioxo-1H-pyrimidine-5-carbonyl)amino]-3-hydroxypropanoyl]-1,4-diazepane-1-carboxylate is O=C(N[C@@H](CO)C(=O)N1CCCN(C(=O)OCc2ccccc2)CC1)c1c[nH]c(=O)[nH]c1=O.
What is the InChIKey of benzyl 4-[(2S)-2-[(2,4-dioxo-1H-pyrimidine-5-carbonyl)amino]-3-hydroxypropanoyl]-1,4-diazepane-1-carboxylate?
The InChIKey is UEIQTRIYOZRNGZ-INIZCTEOSA-N. The full InChI is InChI=1S/C21H25N5O7/c27-12-16(23-17(28)15-11-22-20(31)24-18(15)29)19(30)25-7-4-8-26(10-9-25)21(32)33-13-14-5-2-1-3-6-14/h1-3,5-6,11,16,27H,4,7-10,12-13H2,(H,23,28)(H2,22,24,29,31)/t16-/m0/s1.
What are the key properties of benzyl 4-[(2S)-2-[(2,4-dioxo-1H-pyrimidine-5-carbonyl)amino]-3-hydroxypropanoyl]-1,4-diazepane-1-carboxylate?
benzyl 4-[(2S)-2-[(2,4-dioxo-1H-pyrimidine-5-carbonyl)amino]-3-hydroxypropanoyl]-1,4-diazepane-1-carboxylate has a molecular weight of 459.46 g/mol, XLogP of -0.98, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[(2S)-2-[(2,4-dioxo-1H-pyrimidine-5-carbonyl)amino]-3-hydroxypropanoyl]-1,4-diazepane-1-carboxylate is sourced from PubChem (CID 6724069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).