[(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

C31H30IN5O7 — CID 174231894

IUPAC[(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
SMILESCOc1ccc(I)cc1N1CCC(=O)N(CNC(=O)[C@H](CC(N)=O)N(CC2c3ccccc3-c3ccccc32)C(=O)O)C1=O
InChIInChI=1S/C31H30IN5O7/c1-44-26-11-10-18(32)14-24(26)35-13-12-28(39)37(30(35)41)17-34-29(40)25(15-27(33)38)36(31(42)43)16-23-21-8-4-2-6-19(21)20-7-3-5-9-22(20)23/h2-11,14,23,25H,12-13,15-17H2,1H3,(H2,33,38)(H,34,40)(H,42,43)/t25-/m0/s1
InChIKeyVWSRPICIIKRAJJ-VWLOTQADSA-N
MW711.51 g/mol
LogP3.57
Rot. Bonds10

About [(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

[(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 (PubChem CID 174231894) has the molecular formula C31H30IN5O7 and a molecular weight of 711.51 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID174231894
Molecular FormulaC31H30IN5O7
Molecular Weight711.51 g/mol
Exact Mass711.12
IUPAC Name[(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
SMILESCOc1ccc(I)cc1N1CCC(=O)N(CNC(=O)[C@H](CC(N)=O)N(CC2c3ccccc3-c3ccccc32)C(=O)O)C1=O
InChIInChI=1S/C31H30IN5O7/c1-44-26-11-10-18(32)14-24(26)35-13-12-28(39)37(30(35)41)17-34-29(40)25(15-27(33)38)36(31(42)43)16-23-21-8-4-2-6-19(21)20-7-3-5-9-22(20)23/h2-11,14,23,25H,12-13,15-17H2,1H3,(H2,33,38)(H,34,40)(H,42,43)/t25-/m0/s1
InChIKeyVWSRPICIIKRAJJ-VWLOTQADSA-N
XLogP3.57
TPSA162.58 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500711.51
LogP ≤ 53.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[(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
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
4-[[3-(5-iodo-2-methoxyphenyl)-2,6-dioxo-1,3-diazinan-1-yl]methylamino]-4-oxobutanoic acid
CID 175998248
3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[[3-(5-iodo-2-methoxyphenyl)-2,6-dioxopyrimidin-1-yl]methylamino]-4-oxobutanoic acid
CID 174210750
(2S)-4-amino-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-4-oxobutanoic acid
CID 122173727
(3S)-4-[[3-[5-[3-[[1-[1-[4-[(1S)-1-cyclopropyloxy-2-hydroxy-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]methylamino]-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoic acid
CID 170961848
(2S)-N-[[3-[5-[3-[[1-[1-[4-(1-cyclopropyloxy-2-hydroxy-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]methyl]-2-[3-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]propanoylamino]butanediamide
CID 171463489
S-[1-(5-iodo-2-methoxyphenyl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168705267
2-[(13bS)-11,12-dimethoxy-6-oxo-9,13b-dihydro-8H-isoquinolino[2,1-c]quinazolin-5-yl]acetamide
CID 95802747
2-(3,4-dimethoxyphenyl)-3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 170895527
(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
3-[2,4-dioxo-3-(2-trimethylsilylethoxymethyl)-1,3-diazinan-1-yl]-4-methoxybenzaldehyde
CID 176705952

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is COc1ccc(I)cc1N1CCC(=O)N(CNC(=O)[C@H](CC(N)=O)N(CC2c3ccccc3-c3ccccc32)C(=O)O)C1=O.
What is the InChIKey of [(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?
The InChIKey is VWSRPICIIKRAJJ-VWLOTQADSA-N. The full InChI is InChI=1S/C31H30IN5O7/c1-44-26-11-10-18(32)14-24(26)35-13-12-28(39)37(30(35)41)17-34-29(40)25(15-27(33)38)36(31(42)43)16-23-21-8-4-2-6-19(21)20-7-3-5-9-22(20)23/h2-11,14,23,25H,12-13,15-17H2,1H3,(H2,33,38)(H,34,40)(H,42,43)/t25-/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 711.51 g/mol, XLogP of 3.57, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 174231894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).