[(2S)-1-[[3-(5-iodo-2-methoxyphenyl)-2,6-dioxo-1,3-diazinan-1-yl]methylamino]-1-oxo-3-phenylpropan-2-yl]carbamic acid

C22H23IN4O6 — CID 174206992

IUPAC[(2S)-1-[[3-(5-iodo-2-methoxyphenyl)-2,6-dioxo-1,3-diazinan-1-yl]methylamino]-1-oxo-3-phenylpropan-2-yl]carbamic acid
SMILESCOc1ccc(I)cc1N1CCC(=O)N(CNC(=O)[C@H](Cc2ccccc2)NC(=O)O)C1=O
InChIInChI=1S/C22H23IN4O6/c1-33-18-8-7-15(23)12-17(18)26-10-9-19(28)27(22(26)32)13-24-20(29)16(25-21(30)31)11-14-5-3-2-4-6-14/h2-8,12,16,25H,9-11,13H2,1H3,(H,24,29)(H,30,31)/t16-/m0/s1
InChIKeyZSWYZMFNUSXFKN-INIZCTEOSA-N
MW566.35 g/mol
LogP2.41
Rot. Bonds8

About [(2S)-1-[[3-(5-iodo-2-methoxyphenyl)-2,6-dioxo-1,3-diazinan-1-yl]methylamino]-1-oxo-3-phenylpropan-2-yl]carbamic acid

[(2S)-1-[[3-(5-iodo-2-methoxyphenyl)-2,6-dioxo-1,3-diazinan-1-yl]methylamino]-1-oxo-3-phenylpropan-2-yl]carbamic acid (PubChem CID 174206992) has the molecular formula C22H23IN4O6 and a molecular weight of 566.35 g/mol. Its IUPAC name is [(2S)-1-[[3-(5-iodo-2-methoxyphenyl)-2,6-dioxo-1,3-diazinan-1-yl]methylamino]-1-oxo-3-phenylpropan-2-yl]carbamic acid.

Molecular Properties

Compound Name[(2S)-1-[[3-(5-iodo-2-methoxyphenyl)-2,6-dioxo-1,3-diazinan-1-yl]methylamino]-1-oxo-3-phenylpropan-2-yl]carbamic acid
PubChem CID174206992
Molecular FormulaC22H23IN4O6
Molecular Weight566.35 g/mol
Exact Mass566.07
IUPAC Name[(2S)-1-[[3-(5-iodo-2-methoxyphenyl)-2,6-dioxo-1,3-diazinan-1-yl]methylamino]-1-oxo-3-phenylpropan-2-yl]carbamic acid
SMILESCOc1ccc(I)cc1N1CCC(=O)N(CNC(=O)[C@H](Cc2ccccc2)NC(=O)O)C1=O
InChIInChI=1S/C22H23IN4O6/c1-33-18-8-7-15(23)12-17(18)26-10-9-19(28)27(22(26)32)13-24-20(29)16(25-21(30)31)11-14-5-3-2-4-6-14/h2-8,12,16,25H,9-11,13H2,1H3,(H,24,29)(H,30,31)/t16-/m0/s1
InChIKeyZSWYZMFNUSXFKN-INIZCTEOSA-N
XLogP2.41
TPSA128.28 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.35
LogP ≤ 52.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze [(2S)-1-[[3-(5-iodo-2-methoxyphenyl)-2,6-dioxo-1,3-diazinan-1-yl]methylamino]-1-oxo-3-phenylpropan-2-yl]carbamic acid with MolForge

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Related Compounds

methyl N-[(2S)-4-amino-1-[[2-[[3-(5-iodo-2-methoxyphenyl)-2,6-dioxo-1,3-diazinan-1-yl]methylamino]-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]carbamate
CID 170961784
[(2S)-4-amino-1-[[3-(5-iodo-2-methoxyphenyl)-2,6-dioxo-1,3-diazinan-1-yl]methylamino]-1,4-dioxobutan-2-yl]-(9H-fluoren-9-ylmethyl)carbamic acid
CID 174231894
methyl (2R)-2-[[(3R)-1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carbonyl]amino]-3-phenylpropanoate
CID 42569429
2-(1,3-dioxoisoindol-2-yl)-N-[4-methoxy-3-(2-oxopyrrolidin-1-yl)phenyl]-3-phenylpropanamide
CID 55675035
(2S)-2-[(4-iodophenyl)carbamoylamino]-3-phenyl-N-(2-pyrrolidin-1-ylethyl)propanamide
CID 58843181
N-[1-[(2,5-dimethoxyphenyl)methylamino]-1-oxo-3-phenylpropan-2-yl]thiophene-2-carboxamide
CID 55548169
N-[(1R)-1-(3,4-dimethoxyphenyl)-2-phenylethyl]-3-iodobenzamide
CID 97037048
[[(2S)-3-phenyl-2-(propanoylamino)propanoyl]amino]methylboronic acid
CID 176980947
N-[2-(3,4-dimethoxyphenyl)ethyl]-3-phenyl-2-(phenylcarbamoylamino)propanamide
CID 42704104
benzyl N-[(2S)-1-[2-(3,4-dimethoxyphenyl)ethylamino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 11733270
(3S)-5-amino-3-[[3-[5-[3-[[1-[1-[4-[(1S)-2-[[[2-[[(2S)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]methoxy]-1-cyclopropyloxy-1-phenylethyl]-6-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)quinazolin-2-yl]piperidin-4-yl]-4-methylpiperidin-4-yl]amino]prop-1-ynyl]-2-methoxyphenyl]-2,6-dioxo-1,3-diazinan-1-yl]methylcarbamoyl]-5-oxopentanoic acid
CID 174231780
N-[1-(cyclopropylamino)-1-oxo-3-phenylpropan-2-yl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 73256951

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[[3-(5-iodo-2-methoxyphenyl)-2,6-dioxo-1,3-diazinan-1-yl]methylamino]-1-oxo-3-phenylpropan-2-yl]carbamic acid?
The IUPAC name of [(2S)-1-[[3-(5-iodo-2-methoxyphenyl)-2,6-dioxo-1,3-diazinan-1-yl]methylamino]-1-oxo-3-phenylpropan-2-yl]carbamic acid (CID 174206992) is [(2S)-1-[[3-(5-iodo-2-methoxyphenyl)-2,6-dioxo-1,3-diazinan-1-yl]methylamino]-1-oxo-3-phenylpropan-2-yl]carbamic acid.
What is the SMILES notation for [(2S)-1-[[3-(5-iodo-2-methoxyphenyl)-2,6-dioxo-1,3-diazinan-1-yl]methylamino]-1-oxo-3-phenylpropan-2-yl]carbamic acid?
The canonical SMILES for [(2S)-1-[[3-(5-iodo-2-methoxyphenyl)-2,6-dioxo-1,3-diazinan-1-yl]methylamino]-1-oxo-3-phenylpropan-2-yl]carbamic acid is COc1ccc(I)cc1N1CCC(=O)N(CNC(=O)[C@H](Cc2ccccc2)NC(=O)O)C1=O.
What is the InChIKey of [(2S)-1-[[3-(5-iodo-2-methoxyphenyl)-2,6-dioxo-1,3-diazinan-1-yl]methylamino]-1-oxo-3-phenylpropan-2-yl]carbamic acid?
The InChIKey is ZSWYZMFNUSXFKN-INIZCTEOSA-N. The full InChI is InChI=1S/C22H23IN4O6/c1-33-18-8-7-15(23)12-17(18)26-10-9-19(28)27(22(26)32)13-24-20(29)16(25-21(30)31)11-14-5-3-2-4-6-14/h2-8,12,16,25H,9-11,13H2,1H3,(H,24,29)(H,30,31)/t16-/m0/s1.
What are the key properties of [(2S)-1-[[3-(5-iodo-2-methoxyphenyl)-2,6-dioxo-1,3-diazinan-1-yl]methylamino]-1-oxo-3-phenylpropan-2-yl]carbamic acid?
[(2S)-1-[[3-(5-iodo-2-methoxyphenyl)-2,6-dioxo-1,3-diazinan-1-yl]methylamino]-1-oxo-3-phenylpropan-2-yl]carbamic acid has a molecular weight of 566.35 g/mol, XLogP of 2.41, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[[3-(5-iodo-2-methoxyphenyl)-2,6-dioxo-1,3-diazinan-1-yl]methylamino]-1-oxo-3-phenylpropan-2-yl]carbamic acid is sourced from PubChem (CID 174206992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).