1-[(1S,2S)-2-[2-[[(4S,6S,8S)-4-amino-6-hydroxy-8-methyl-3,7-dioxo-4-propan-2-yl-1,2,5-trioxonan-6-yl]oxy-dihydroxymethoxy]-6-fluoro-3-propanoylphenyl]cyclopropyl]-3-(5-cyano-2-pyridinyl)urea

C30H34FN5O12 — CID 139931551

IUPAC1-[(1S,2S)-2-[2-[[(4S,6S,8S)-4-amino-6-hydroxy-8-methyl-3,7-dioxo-4-propan-2-yl-1,2,5-trioxonan-6-yl]oxy-dihydroxymethoxy]-6-fluoro-3-propanoylphenyl]cyclopropyl]-3-(5-cyano-2-pyridinyl)urea
SMILESCCC(=O)c1ccc(F)c([C@@H]2C[C@@H]2NC(=O)Nc2ccc(C#N)cn2)c1OC(O)(O)O[C@@]1(O)O[C@@](N)(C(C)C)C(=O)OOC[C@H](C)C1=O
InChIInChI=1S/C30H34FN5O12/c1-5-21(37)17-7-8-19(31)23(18-10-20(18)35-27(40)36-22-9-6-16(11-32)12-34-22)24(17)45-30(42,43)48-29(41)25(38)15(4)13-44-46-26(39)28(33,47-29)14(2)3/h6-9,12,14-15,18,20,41-43H,5,10,13,33H2,1-4H3,(H2,34,35,36,40)/t15-,18+,20-,28-,29-/m0/s1
InChIKeyYRBCQRBHALPDJD-ZRYCDCFLSA-N
MW675.62 g/mol
LogP1.02
Rot. Bonds10

About 1-[(1S,2S)-2-[2-[[(4S,6S,8S)-4-amino-6-hydroxy-8-methyl-3,7-dioxo-4-propan-2-yl-1,2,5-trioxonan-6-yl]oxy-dihydroxymethoxy]-6-fluoro-3-propanoylphenyl]cyclopropyl]-3-(5-cyano-2-pyridinyl)urea

1-[(1S,2S)-2-[2-[[(4S,6S,8S)-4-amino-6-hydroxy-8-methyl-3,7-dioxo-4-propan-2-yl-1,2,5-trioxonan-6-yl]oxy-dihydroxymethoxy]-6-fluoro-3-propanoylphenyl]cyclopropyl]-3-(5-cyano-2-pyridinyl)urea (PubChem CID 139931551) has the molecular formula C30H34FN5O12 and a molecular weight of 675.62 g/mol. Its IUPAC name is 1-[(1S,2S)-2-[2-[[(4S,6S,8S)-4-amino-6-hydroxy-8-methyl-3,7-dioxo-4-propan-2-yl-1,2,5-trioxonan-6-yl]oxy-dihydroxymethoxy]-6-fluoro-3-propanoylphenyl]cyclopropyl]-3-(5-cyano-2-pyridinyl)urea.

Molecular Properties

Compound Name1-[(1S,2S)-2-[2-[[(4S,6S,8S)-4-amino-6-hydroxy-8-methyl-3,7-dioxo-4-propan-2-yl-1,2,5-trioxonan-6-yl]oxy-dihydroxymethoxy]-6-fluoro-3-propanoylphenyl]cyclopropyl]-3-(5-cyano-2-pyridinyl)urea
PubChem CID139931551
Molecular FormulaC30H34FN5O12
Molecular Weight675.62 g/mol
Exact Mass675.22
IUPAC Name1-[(1S,2S)-2-[2-[[(4S,6S,8S)-4-amino-6-hydroxy-8-methyl-3,7-dioxo-4-propan-2-yl-1,2,5-trioxonan-6-yl]oxy-dihydroxymethoxy]-6-fluoro-3-propanoylphenyl]cyclopropyl]-3-(5-cyano-2-pyridinyl)urea
SMILESCCC(=O)c1ccc(F)c([C@@H]2C[C@@H]2NC(=O)Nc2ccc(C#N)cn2)c1OC(O)(O)O[C@@]1(O)O[C@@](N)(C(C)C)C(=O)OOC[C@H](C)C1=O
InChIInChI=1S/C30H34FN5O12/c1-5-21(37)17-7-8-19(31)23(18-10-20(18)35-27(40)36-22-9-6-16(11-32)12-34-22)24(17)45-30(42,43)48-29(41)25(38)15(4)13-44-46-26(39)28(33,47-29)14(2)3/h6-9,12,14-15,18,20,41-43H,5,10,13,33H2,1-4H3,(H2,34,35,36,40)/t15-,18+,20-,28-,29-/m0/s1
InChIKeyYRBCQRBHALPDJD-ZRYCDCFLSA-N
XLogP1.02
TPSA261.88 Ų
H-Bond Donors6
H-Bond Acceptors15
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500675.62
LogP ≤ 51.02
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Analyze 1-[(1S,2S)-2-[2-[[(4S,6S,8S)-4-amino-6-hydroxy-8-methyl-3,7-dioxo-4-propan-2-yl-1,2,5-trioxonan-6-yl]oxy-dihydroxymethoxy]-6-fluoro-3-propanoylphenyl]cyclopropyl]-3-(5-cyano-2-pyridinyl)urea with MolForge

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Related Compounds

1-[(1S,2S)-2-[2-[[(4S,6S,8S)-4-amino-4-[(2S)-butan-2-yl]-6-hydroxy-8-methyl-3,7-dioxo-1,2,5-trioxonan-6-yl]oxy-dihydroxymethoxy]-6-fluoro-3-propanoylphenyl]cyclopropyl]-3-(5-bromo-2-pyridinyl)urea
CID 139931575
1-(5-cyano-2-pyridinyl)-3-[(1S,2S)-2-(6-fluoro-2-methoxy-3-propanoylphenyl)cyclopropyl]urea
CID 11361044
1-(5-cyano-2-pyridinyl)-3-[2-(6-fluoro-2-methyl-3-propanoylphenyl)cyclopropyl]urea
CID 59074974
[2-[2-[(5-cyano-2-pyridinyl)carbamoylamino]cyclopropyl]-3-fluoro-6-propanoylphenyl] 3-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]benzoate
CID 18400044
[2-[(1S)-2-[(5-cyano-2-pyridinyl)carbamoylamino]cyclopropyl]-3-fluoro-6-propanoylphenyl] 3-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]benzoate
CID 59921184
1-(5-bromo-2-pyridinyl)-3-[2-(6-fluoro-2-methoxy-3-propanoylphenyl)cyclopropyl]urea
CID 70159547
1-[(1R,2R)-2-[2-[[(3R,4R)-4-amino-4-[(2R)-butan-2-yl]-5-oxodioxolan-3-yl]oxymethoxy]-6-fluoro-3-propanoylphenyl]cyclopropyl]-3-(5-bromo-2-pyridinyl)urea
CID 139931545
[6-acetyl-2-[2-[(5-cyano-2-pyridinyl)carbamoylamino]cyclopropyl]-3-fluorophenyl] 6-(methylamino)pyridine-3-carboxylate
CID 18400036
[2-[2-[(5-bromo-2-pyridinyl)carbamoylamino]cyclopropyl]-3-fluoro-6-propanoylphenoxy]methyl (2S,3S)-2-amino-3-methylpentanoate
CID 68764456
1-[(1S,7bR)-7-fluoro-4-propanoyl-1,1a,2,7b-tetrahydrocyclopropa[c]chromen-1-yl]-3-(5-cyano-2-pyridinyl)urea
CID 71079804
[4-[2-[2-[(5-bromo-2-pyridinyl)carbamoylamino]cyclopropyl]-3-fluoro-6-propanoylphenoxy]-4-hydroxy-3-oxobutan-2-yl] (2S,3S)-2-amino-3-methylpentanoate
CID 68762432
3-[2-[2-[(5-bromo-2-pyridinyl)carbamoylamino]cyclopropyl]-3-fluoro-6-propanoylphenoxy]carbonyloxypropyl (2S,3S)-2-amino-3-methylpentanoate
CID 68769875

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,2S)-2-[2-[[(4S,6S,8S)-4-amino-6-hydroxy-8-methyl-3,7-dioxo-4-propan-2-yl-1,2,5-trioxonan-6-yl]oxy-dihydroxymethoxy]-6-fluoro-3-propanoylphenyl]cyclopropyl]-3-(5-cyano-2-pyridinyl)urea?
The IUPAC name of 1-[(1S,2S)-2-[2-[[(4S,6S,8S)-4-amino-6-hydroxy-8-methyl-3,7-dioxo-4-propan-2-yl-1,2,5-trioxonan-6-yl]oxy-dihydroxymethoxy]-6-fluoro-3-propanoylphenyl]cyclopropyl]-3-(5-cyano-2-pyridinyl)urea (CID 139931551) is 1-[(1S,2S)-2-[2-[[(4S,6S,8S)-4-amino-6-hydroxy-8-methyl-3,7-dioxo-4-propan-2-yl-1,2,5-trioxonan-6-yl]oxy-dihydroxymethoxy]-6-fluoro-3-propanoylphenyl]cyclopropyl]-3-(5-cyano-2-pyridinyl)urea.
What is the SMILES notation for 1-[(1S,2S)-2-[2-[[(4S,6S,8S)-4-amino-6-hydroxy-8-methyl-3,7-dioxo-4-propan-2-yl-1,2,5-trioxonan-6-yl]oxy-dihydroxymethoxy]-6-fluoro-3-propanoylphenyl]cyclopropyl]-3-(5-cyano-2-pyridinyl)urea?
The canonical SMILES for 1-[(1S,2S)-2-[2-[[(4S,6S,8S)-4-amino-6-hydroxy-8-methyl-3,7-dioxo-4-propan-2-yl-1,2,5-trioxonan-6-yl]oxy-dihydroxymethoxy]-6-fluoro-3-propanoylphenyl]cyclopropyl]-3-(5-cyano-2-pyridinyl)urea is CCC(=O)c1ccc(F)c([C@@H]2C[C@@H]2NC(=O)Nc2ccc(C#N)cn2)c1OC(O)(O)O[C@@]1(O)O[C@@](N)(C(C)C)C(=O)OOC[C@H](C)C1=O.
What is the InChIKey of 1-[(1S,2S)-2-[2-[[(4S,6S,8S)-4-amino-6-hydroxy-8-methyl-3,7-dioxo-4-propan-2-yl-1,2,5-trioxonan-6-yl]oxy-dihydroxymethoxy]-6-fluoro-3-propanoylphenyl]cyclopropyl]-3-(5-cyano-2-pyridinyl)urea?
The InChIKey is YRBCQRBHALPDJD-ZRYCDCFLSA-N. The full InChI is InChI=1S/C30H34FN5O12/c1-5-21(37)17-7-8-19(31)23(18-10-20(18)35-27(40)36-22-9-6-16(11-32)12-34-22)24(17)45-30(42,43)48-29(41)25(38)15(4)13-44-46-26(39)28(33,47-29)14(2)3/h6-9,12,14-15,18,20,41-43H,5,10,13,33H2,1-4H3,(H2,34,35,36,40)/t15-,18+,20-,28-,29-/m0/s1.
What are the key properties of 1-[(1S,2S)-2-[2-[[(4S,6S,8S)-4-amino-6-hydroxy-8-methyl-3,7-dioxo-4-propan-2-yl-1,2,5-trioxonan-6-yl]oxy-dihydroxymethoxy]-6-fluoro-3-propanoylphenyl]cyclopropyl]-3-(5-cyano-2-pyridinyl)urea?
1-[(1S,2S)-2-[2-[[(4S,6S,8S)-4-amino-6-hydroxy-8-methyl-3,7-dioxo-4-propan-2-yl-1,2,5-trioxonan-6-yl]oxy-dihydroxymethoxy]-6-fluoro-3-propanoylphenyl]cyclopropyl]-3-(5-cyano-2-pyridinyl)urea has a molecular weight of 675.62 g/mol, XLogP of 1.02, 10 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,2S)-2-[2-[[(4S,6S,8S)-4-amino-6-hydroxy-8-methyl-3,7-dioxo-4-propan-2-yl-1,2,5-trioxonan-6-yl]oxy-dihydroxymethoxy]-6-fluoro-3-propanoylphenyl]cyclopropyl]-3-(5-cyano-2-pyridinyl)urea is sourced from PubChem (CID 139931551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).