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

C20H25IN6O8 — CID 170961784

About 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

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 (PubChem CID 170961784) has the molecular formula C20H25IN6O8 and a molecular weight of 604.36 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 170961784
• Molecular Formula: C20H25IN6O8
• Molecular Weight: 604.36 g/mol
• Exact Mass: 604.08
• IUPAC Name: 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
• SMILES: COC(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)NCN1C(=O)CCN(c2cc(I)ccc2OC)C1=O
• InChI: InChI=1S/C20H25IN6O8/c1-34-14-4-3-11(21)7-13(14)26-6-5-17(30)27(20(26)33)10-24-16(29)9-23-18(31)12(8-15(22)28)25-19(32)35-2/h3-4,7,12H,5-6,8-10H2,1-2H3,(H2,22,28)(H,23,31)(H,24,29)(H,25,32)/t12-/m0/s1
• InChIKey: QYRSVDLXPWLCNX-LBPRGKRZSA-N
• XLogP: -0.75
• TPSA: 189.47 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	604.36
LogP ≤ 5	-0.75
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is COC(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)NCN1C(=O)CCN(c2cc(I)ccc2OC)C1=O.

What is the InChIKey of 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?

The InChIKey is QYRSVDLXPWLCNX-LBPRGKRZSA-N. The full InChI is InChI=1S/C20H25IN6O8/c1-34-14-4-3-11(21)7-13(14)26-6-5-17(30)27(20(26)33)10-24-16(29)9-23-18(31)12(8-15(22)28)25-19(32)35-2/h3-4,7,12H,5-6,8-10H2,1-2H3,(H2,22,28)(H,23,31)(H,24,29)(H,25,32)/t12-/m0/s1.

What are the key properties of 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?

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 has a molecular weight of 604.36 g/mol, XLogP of -0.75, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 170961784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).