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

C30H36BrFN4O12 — CID 139931575

IUPAC1-[(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
SMILESCCC(=O)c1ccc(F)c([C@@H]2C[C@@H]2NC(=O)Nc2ccc(Br)cn2)c1OC(O)(O)O[C@@]1(O)O[C@@](N)([C@@H](C)CC)C(=O)OOC[C@H](C)C1=O
InChIInChI=1S/C30H36BrFN4O12/c1-5-15(4)28(33)26(39)46-44-13-14(3)25(38)29(41,47-28)48-30(42,43)45-24-17(21(37)6-2)8-9-19(32)23(24)18-11-20(18)35-27(40)36-22-10-7-16(31)12-34-22/h7-10,12,14-15,18,20,41-43H,5-6,11,13,33H2,1-4H3,(H2,34,35,36,40)/t14-,15-,18+,20-,28-,29-/m0/s1
InChIKeyVHAOZLIKUJTSSH-MNBGVKMVSA-N
MW743.54 g/mol
LogP2.30
Rot. Bonds11

About 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

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 (PubChem CID 139931575) has the molecular formula C30H36BrFN4O12 and a molecular weight of 743.54 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[(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
PubChem CID139931575
Molecular FormulaC30H36BrFN4O12
Molecular Weight743.54 g/mol
Exact Mass742.15
IUPAC Name1-[(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
SMILESCCC(=O)c1ccc(F)c([C@@H]2C[C@@H]2NC(=O)Nc2ccc(Br)cn2)c1OC(O)(O)O[C@@]1(O)O[C@@](N)([C@@H](C)CC)C(=O)OOC[C@H](C)C1=O
InChIInChI=1S/C30H36BrFN4O12/c1-5-15(4)28(33)26(39)46-44-13-14(3)25(38)29(41,47-28)48-30(42,43)45-24-17(21(37)6-2)8-9-19(32)23(24)18-11-20(18)35-27(40)36-22-10-7-16(31)12-34-22/h7-10,12,14-15,18,20,41-43H,5-6,11,13,33H2,1-4H3,(H2,34,35,36,40)/t14-,15-,18+,20-,28-,29-/m0/s1
InChIKeyVHAOZLIKUJTSSH-MNBGVKMVSA-N
XLogP2.30
TPSA238.09 Ų
H-Bond Donors6
H-Bond Acceptors14
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500743.54
LogP ≤ 52.30
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1014

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-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 with MolForge

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Related Compounds

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
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
1-(5-bromo-2-pyridinyl)-3-[2-(6-fluoro-2-methoxy-3-propanoylphenyl)cyclopropyl]urea
CID 70159547
[2-[2-[(5-bromo-2-pyridinyl)carbamoylamino]cyclopropyl]-3-fluoro-6-propanoylphenoxy]methyl (2S,3S)-2-amino-3-methylpentanoate
CID 68764456
[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
[2-[(1S,2S)-2-[(5-bromo-2-pyridinyl)carbamoylamino]cyclopropyl]-3-fluoro-6-propanoylphenyl] 3-[[(2S)-2-aminopropanoyl]amino]benzoate
CID 70157627
[2-[2-[(5-bromo-2-pyridinyl)carbamoylamino]cyclopropyl]-3-fluoro-6-propanoylphenyl] 3-amino-4-chlorobenzoate
CID 18400041
[2-[2-[(5-bromo-2-pyridinyl)carbamoylamino]cyclopropyl]-3-fluoro-6-propanoylphenyl] 3-(ethylamino)benzoate
CID 18399996
1-(5-cyano-2-pyridinyl)-3-[(1S,2S)-2-(6-fluoro-2-methoxy-3-propanoylphenyl)cyclopropyl]urea
CID 11361044
[6-acetyl-2-[(1S,2S)-2-[(5-bromo-2-pyridinyl)carbamoylamino]cyclopropyl]-3-fluorophenyl] 3-(dimethylamino)benzoate
CID 57007576
[6-acetyl-2-[(1R,2R)-2-[(5-bromo-2-pyridinyl)carbamoylamino]cyclopropyl]-3-fluorophenyl] 3-(dimethylamino)benzoate
CID 54414735

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCC(=O)c1ccc(F)c([C@@H]2C[C@@H]2NC(=O)Nc2ccc(Br)cn2)c1OC(O)(O)O[C@@]1(O)O[C@@](N)([C@@H](C)CC)C(=O)OOC[C@H](C)C1=O.
What is the InChIKey of 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?
The InChIKey is VHAOZLIKUJTSSH-MNBGVKMVSA-N. The full InChI is InChI=1S/C30H36BrFN4O12/c1-5-15(4)28(33)26(39)46-44-13-14(3)25(38)29(41,47-28)48-30(42,43)45-24-17(21(37)6-2)8-9-19(32)23(24)18-11-20(18)35-27(40)36-22-10-7-16(31)12-34-22/h7-10,12,14-15,18,20,41-43H,5-6,11,13,33H2,1-4H3,(H2,34,35,36,40)/t14-,15-,18+,20-,28-,29-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 743.54 g/mol, XLogP of 2.30, 11 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 139931575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).