diethyl (2S)-2-[[5-[(2-amino-4-hydroxy-6-imino-3H-pyridin-5-yl)carbamoylamino]-3-fluoropyridine-2-carbonyl]amino]pentanedioate

C21H26FN7O7 — CID 159737200

IUPACdiethyl (2S)-2-[[5-[(2-amino-4-hydroxy-6-imino-3H-pyridin-5-yl)carbamoylamino]-3-fluoropyridine-2-carbonyl]amino]pentanedioate
SMILES[H]/N=C1\N=C(N)CC(O)=C1NC(=O)Nc1cnc(C(=O)N[C@@H](CCC(=O)OCC)C(=O)OCC)c(F)c1
InChIInChI=1S/C21H26FN7O7/c1-3-35-15(31)6-5-12(20(33)36-4-2)27-19(32)16-11(22)7-10(9-25-16)26-21(34)29-17-13(30)8-14(23)28-18(17)24/h7,9,12,30H,3-6,8H2,1-2H3,(H,27,32)(H3,23,24,28)(H2,26,29,34)/t12-/m0/s1
InChIKeyQDSRLVUHNJNGAU-LBPRGKRZSA-N
MW507.48 g/mol
LogP0.85
Rot. Bonds10

About diethyl (2S)-2-[[5-[(2-amino-4-hydroxy-6-imino-3H-pyridin-5-yl)carbamoylamino]-3-fluoropyridine-2-carbonyl]amino]pentanedioate

diethyl (2S)-2-[[5-[(2-amino-4-hydroxy-6-imino-3H-pyridin-5-yl)carbamoylamino]-3-fluoropyridine-2-carbonyl]amino]pentanedioate (PubChem CID 159737200) has the molecular formula C21H26FN7O7 and a molecular weight of 507.48 g/mol. Its IUPAC name is diethyl (2S)-2-[[5-[(2-amino-4-hydroxy-6-imino-3H-pyridin-5-yl)carbamoylamino]-3-fluoropyridine-2-carbonyl]amino]pentanedioate.

Molecular Properties

Compound Namediethyl (2S)-2-[[5-[(2-amino-4-hydroxy-6-imino-3H-pyridin-5-yl)carbamoylamino]-3-fluoropyridine-2-carbonyl]amino]pentanedioate
PubChem CID159737200
Molecular FormulaC21H26FN7O7
Molecular Weight507.48 g/mol
Exact Mass507.19
IUPAC Namediethyl (2S)-2-[[5-[(2-amino-4-hydroxy-6-imino-3H-pyridin-5-yl)carbamoylamino]-3-fluoropyridine-2-carbonyl]amino]pentanedioate
SMILES[H]/N=C1\N=C(N)CC(O)=C1NC(=O)Nc1cnc(C(=O)N[C@@H](CCC(=O)OCC)C(=O)OCC)c(F)c1
InChIInChI=1S/C21H26FN7O7/c1-3-35-15(31)6-5-12(20(33)36-4-2)27-19(32)16-11(22)7-10(9-25-16)26-21(34)29-17-13(30)8-14(23)28-18(17)24/h7,9,12,30H,3-6,8H2,1-2H3,(H,27,32)(H3,23,24,28)(H2,26,29,34)/t12-/m0/s1
InChIKeyQDSRLVUHNJNGAU-LBPRGKRZSA-N
XLogP0.85
TPSA218.18 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.48
LogP ≤ 50.85
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

(2~{S})-2-[[(2~{S})-6-[(6-fluoranylpyridin-3-yl)-methyl-amino]-1-oxidanyl-1,6-bis(oxidanylidene)hexan-2-yl]carbamoylamino]pentanedioic acid
CID 135121379
(2~{S})-2-[[(2~{S})-6-[(6-fluoranylpyridin-3-yl)amino]-1-oxidanyl-1,6-bis(oxidanylidene)hexan-2-yl]carbamoylamino]pentanedioic acid
CID 135121380
(5-(2-(2,6-Diamino-4-oxo-1,4-dihydropyrimidin-5-yl)acetamido)-3-fluoropicolinoyl)-L-glutamic acid
CID 146197187
US11504368, Example 6
CID 166594600
US11504368, Example 10
CID 166594604
US11504368, Example 31
CID 166594625
US11504368, Example 34
CID 166594628
US11504368, Example 1
CID 166594595
US11504368, Example 23
CID 166594617
US11504368, Example 25
CID 166594619
(2S)-2-[[(1S)-1-carboxy-5-[(4-fluoropyridine-2-carbonyl)amino]pentyl]carbamoylamino]pentanedioic acid
CID 130433141
(2S)-2-[[(1S)-1-carboxy-5-[(3-fluoropyridine-2-carbonyl)amino]pentyl]carbamoylamino]pentanedioic acid
CID 130433143

Frequently Asked Questions

What is the IUPAC name of diethyl (2S)-2-[[5-[(2-amino-4-hydroxy-6-imino-3H-pyridin-5-yl)carbamoylamino]-3-fluoropyridine-2-carbonyl]amino]pentanedioate?
The IUPAC name of diethyl (2S)-2-[[5-[(2-amino-4-hydroxy-6-imino-3H-pyridin-5-yl)carbamoylamino]-3-fluoropyridine-2-carbonyl]amino]pentanedioate (CID 159737200) is diethyl (2S)-2-[[5-[(2-amino-4-hydroxy-6-imino-3H-pyridin-5-yl)carbamoylamino]-3-fluoropyridine-2-carbonyl]amino]pentanedioate.
What is the SMILES notation for diethyl (2S)-2-[[5-[(2-amino-4-hydroxy-6-imino-3H-pyridin-5-yl)carbamoylamino]-3-fluoropyridine-2-carbonyl]amino]pentanedioate?
The canonical SMILES for diethyl (2S)-2-[[5-[(2-amino-4-hydroxy-6-imino-3H-pyridin-5-yl)carbamoylamino]-3-fluoropyridine-2-carbonyl]amino]pentanedioate is [H]/N=C1\N=C(N)CC(O)=C1NC(=O)Nc1cnc(C(=O)N[C@@H](CCC(=O)OCC)C(=O)OCC)c(F)c1.
What is the InChIKey of diethyl (2S)-2-[[5-[(2-amino-4-hydroxy-6-imino-3H-pyridin-5-yl)carbamoylamino]-3-fluoropyridine-2-carbonyl]amino]pentanedioate?
The InChIKey is QDSRLVUHNJNGAU-LBPRGKRZSA-N. The full InChI is InChI=1S/C21H26FN7O7/c1-3-35-15(31)6-5-12(20(33)36-4-2)27-19(32)16-11(22)7-10(9-25-16)26-21(34)29-17-13(30)8-14(23)28-18(17)24/h7,9,12,30H,3-6,8H2,1-2H3,(H,27,32)(H3,23,24,28)(H2,26,29,34)/t12-/m0/s1.
What are the key properties of diethyl (2S)-2-[[5-[(2-amino-4-hydroxy-6-imino-3H-pyridin-5-yl)carbamoylamino]-3-fluoropyridine-2-carbonyl]amino]pentanedioate?
diethyl (2S)-2-[[5-[(2-amino-4-hydroxy-6-imino-3H-pyridin-5-yl)carbamoylamino]-3-fluoropyridine-2-carbonyl]amino]pentanedioate has a molecular weight of 507.48 g/mol, XLogP of 0.85, 10 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (2S)-2-[[5-[(2-amino-4-hydroxy-6-imino-3H-pyridin-5-yl)carbamoylamino]-3-fluoropyridine-2-carbonyl]amino]pentanedioate is sourced from PubChem (CID 159737200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).